hal 1,4-Bis(4-methoxyphenyl)naphthalene By scripts.iucr.org Published On :: 2020-02-21 The title naphthalene derivative, C24H20O2, features 4-methyoxy-substituted benzene rings in the 1 and 4 positions of the naphthalene ring system. There are two crystallographically independent molecules (A and B) in asymmetric unit. The independent molecules have very similar conformations in which the naphthalene ring systems are only slightly bent, exhibiting dihedral angles between the constituent benzene rings of 3.76 (15) and 3.39 (15)° for A and B, respectively. The pendent 4-methyoxybenzene rings are splayed out of the plane through the naphthalene ring system to which they are connected [range of dihedral angles = 59.63 (13) to 67.09 (13)°]. In the crystal, the molecular packing is consolidated by intermolecular C—H⋯π interactions, leading to supramolecular chains along the b axis. The chains assemble without directional interactions between them. Full Article text
hal [(1R*,3S*,4S*)-3-(2-Hydroxybenzoyl)-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-1-yl]methyl 4-nitrobenzoate By scripts.iucr.org Published On :: 2020-02-28 The relative stereo- and regiochemistry of the racemic title compound, C25H19NO7, were established from the crystal structure. The fused benzene ring forms dihedral angles of 77.3 (1) and 60.3 (1)° with the hydroxy-substituted benzene ring and the nitro-substituted benzene ring, respectively. The dihedral angle between the hydroxy-substituted benzene ring and the nitro-substituted benzene ring is 76.4 (1)°. An intramolecular O—H⋯O hydrogen bond closes an S(6) ring. In the crystal, weak C—H⋯O hydrogen bonds connect the molecules, forming layers parallel to (100). Within these layers, there are weak π–π stacking interactions with a ring centroid–ring centroid distance of 3.555 (1) Å. Full Article text
hal Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile dimethyl sulfoxide monosolvate By scripts.iucr.org Published On :: 2019-05-10 This work presents the synthesis and structural characterization of [4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile, a phthalonitrile derivative carrying a benzimidazole moiety. The compound crystallizes as its dimethyl sulfoxide monosolvate, C21H12N4O·(CH3)2SO. The dihedral angle between the two fused rings in the heterocyclic ring system is 2.11 (1)°, while the phenyl ring attached to the imidazole moiety is inclined by 20.7 (1)° to the latter. In the crystal structure, adjacent molecules are connected by pairs of weak intermolecular C—H⋯N hydrogen bonds into inversion dimers. N—H⋯O and C—H⋯O hydrogen bonds with R21(7) graph-set motifs are also formed between the organic molecule and the disordered dimethyl sulfoxide solvent [occupancy ratio of 0.623 (5):0.377 (5) for the two sites of the sulfur atom]. Hirshfeld surface analysis and fingerprint plots were used to investigate the intermolecular interactions in the crystalline state. Full Article text
hal Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bischalcone: (1E,4E)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one By scripts.iucr.org Published On :: 2019-05-10 In the title bischalcone, C17H12Br2O, the olefinic double bonds are almost coplanar with their attached 4-bromophenyl rings [torsion angles = −10.2 (4) and −6.2 (4)°], while the carbonyl double bond is in an s-trans conformation with with respect to one of the C=C bonds and an s-cis conformation with respect to the other [C=C—C=O = 160.7 (3) and −15.2 (4)°, respectively]. The dihedral angle between the 4-bromophenyl rings is 51.56 (2)°. In the crystal, molecules are linked into a zigzag chain propagating along [001] by weak C—H⋯π interactions. The conformations of related bischalcones are surveyed and a Hirshfeld surface analysis is used to investigate and quantify the intermolecular contacts. Full Article text
hal Some chalcones derived from thiophene-3-carbaldehyde: synthesis and crystal structures By scripts.iucr.org Published On :: 2019-06-04 The synthesis, spectroscopic data and crystal and molecular structures of four 3-(3-phenylprop-1-ene-3-one-1-yl)thiophene derivatives, namely 1-(4-hydroxyphenyl)-3-(thiophen-3-yl)prop-1-en-3-one, C13H10O2S, (1), 1-(4-methoxyphenyl)-3-(thiophen-3-yl)prop-1-en-3-one, C14H12O2S, (2), 1-(4-ethoxyphenyl)-3-(thiophen-3-yl)prop-1-en-3-one, C15H14O2S, (3), and 1-(4-bromophenyl)-3-(thiophen-3-yl)prop-1-en-3-one, C13H9BrOS, (4), are described. The four chalcones have been synthesized by reaction of thiophene-3-carbaldehyde with an acetophenone derivative in an absolute ethanol solution containing potassium hydroxide, and differ in the substituent at the para position of the phenyl ring: –OH for 1, –OCH3 for 2, –OCH2CH3 for 3 and –Br for 4. The thiophene ring in 4 was found to be disordered over two orientations with occupancies 0.702 (4) and 0.298 (4). The configuration about the C=C bond is E. The thiophene and phenyl rings are inclined by 4.73 (12) for 1, 12.36 (11) for 2, 17.44 (11) for 3 and 46.1 (6) and 48.6 (6)° for 4, indicating that the –OH derivative is almost planar and the –Br derivative deviates the most from planarity. However, the substituent has no real influence on the bond distances in the α,β-unsaturated carbonyl moiety. The molecular packing of 1 features chain formation in the a-axis direction by O—H⋯O contacts. In the case of 2 and 3, the packing is characterized by dimer formation through C—H⋯O interactions. In addition, C—H⋯π(thiophene) interactions in 2 and C—H⋯S(thiophene) interactions in 3 contribute to the three-dimensional architecture. The presence of C—H⋯π(thiophene) contacts in the crystal of 4 results in chain formation in the c-axis direction. The Hirshfeld surface analysis shows that for all four derivatives, the highest contribution to surface contacts arises from contacts in which H atoms are involved. Full Article text
hal Crystal structure of N,N'-bis[3-(methylsulfanyl)propyl]-1,8:4,5-naphthalenetetracarboxylic diimide By scripts.iucr.org Published On :: 2019-05-31 The title compound, C22H22N2O4S2, was synthesized by the reaction of 1,4,5,8-naphthalenetetracarboxylic dianhydride with 3-(methylsulfanyl)propylamine. The whole molecule is generated by an inversion operation of the asymmetric unit. This molecule has an anti form with the terminal methylthiopropyl groups above and below the aromatic diimide plane, where four intramolecular C—H⋯O and C—H⋯S hydrogen bonds are present and the O⋯H⋯S angle is 100.8°. DFT calculations revealed slight differences between the solid state and gas phase structures. In the crystal, C—H⋯O and C—H⋯S hydrogen bonds link the molecules into chains along the [2overline20] direction. adjacent chains are interconnected by π–π interactions, forming a two-dimensional network parallel to the (001) plane. Each two-dimensional layer is further packed in an ABAB sequence along the c-axis direction. Hirshfeld surface analysis shows that van der Waals interactions make important contributions to the intermolecular contacts. The most important contacts found in the Hirshfeld surface analysis are H⋯H (44.2%), H⋯O/O⋯H (18.2%), H⋯C/C⋯H (14.4%), and H⋯S/S⋯H (10.2%). Full Article text
hal Crystal structures of trans-diaqua(3-R-1,3,5,8,12-pentaazacyclotetradecane)copper(II) isophthalate hydrates (R = benzyl or pyridin-3-ylmethyl) By scripts.iucr.org Published On :: 2019-06-21 The asymmetric units of the title compounds, trans-diaqua(3-benzyl-1,3,5,8,12-pentaazacyclotetradecane-κ4N1,N5,N8,N12)copper(II) isophthalate monohydrate, [Cu(C16H29N5)(H2O)2](C8H4O4)·H2O, (I), and trans-diaqua[3-(pyridin-3-ylmethyl)-1,3,5,8,12-pentaazacyclotetradecane-κ4N1,N5,N8,N12]copper(II) isophthalate 0.9-hydrate, [Cu(C15H28N6)(H2O)2](C8H4O4)·0.9H2O, (II) consist of one diaqua macrocyclic cation, one dicarboxylate anion and uncoordinated water molecule(s). In each compound, the metal ion is coordinated by the four secondary N atoms of the macrocyclic ligand and the mutually trans O atoms of the water molecules in a tetragonally distorted octahedral geometry. The average equatorial Cu—N bond lengths are significantly shorter than the average axial Cu—O bond lengths [2.020 (9) versus 2.495 (12) Å and 2.015 (4) versus 2.507 (7) Å for (I) and (II), respectively]. The coordinated macrocyclic ligand in the cations of both compounds adopts the most energetically favorable trans-III conformation. In the crystals, the complex cations and counter-anions are connected via hydrogen-bonding interactions between the N—H groups of the macrocycles and the O—H groups of coordinated water molecules as the proton donors and the O atoms of the carboxylate as the proton acceptors. Additionally, as a result of O—H⋯O hydrogen bonding with the coordinated and water molecules of crystallization, the isophthalate dianions form layers lying parallel to the (overline{1}01) and (100) planes in (I) and (II), respectively. Full Article text
hal 5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]: crystal structure and DFT calculations By scripts.iucr.org Published On :: 2019-06-28 The title compound, C31H30N2S2O6, possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away from the plane of methylphenyl bridging unit in opposite directions. The three-dimensional arrangement in the crystal is mainly stabilized by weak hydrogen bonds between the sulfonyl oxygen atoms and the hydrogen atoms from the N-methyl groups. Stacking of the dansyl group is not observed. From the DFT calculations, the HOMO–LUMO energy gap was found to be 2.99 eV and indicates n→π* and π→π* transitions within the molecule. Full Article text
hal Crystal structure and Hirshfeld surface analysis of 2,5-dibromoterephthalic acid ethylene glycol monosolvate By scripts.iucr.org Published On :: 2019-07-23 The title compound, C8H4Br2O4·C2H6O2, crystallizes with one-half of a 2,5-dibromoterephthalic acid (H2Br2tp) molecule and one-half of an ethylene glycol (EG) molecule in the the asymmetric unit. The whole molecules are generated by application of inversion symmetry. The H2Br2tp molecule is not planar, with the dibromobenzene ring system inclined by a dihedral angle of 18.62 (3)° to the carboxylic group. In the crystal, the H2Br2tp and EG molecules are linked into sheets propagating parallel to (overline{1}01) through O—H⋯O hydrogen bonds, thereby forming R44 (12) and R44 (28) graph-set motifs. Br⋯O and weak π–π stacking interactions are also observed. Hirshfeld surface analysis was used to confirm the existence of these interactions. Full Article text
hal Crystal structure and Hirshfeld surface analysis of 2-hydroxy-7-methoxy-1,8-bis(2,4,6-trichlorobenzoyl)naphthalene By scripts.iucr.org Published On :: 2019-09-10 In the title compound, C25H12Cl6O4, the two carbonyl groups are oriented in a same direction with respect to the naphthalene ring system and are situated roughly parallel to each other, while the two 2,4,6-trichlorobenzene rings are orientated in opposite directions with respect to the naphthalene ring system: the carbonyl C—(C=O)—C planes subtend dihedral angles of 45.54 (15) and 30.02 (15)° to the naphthalene ring system are. The dihedral angles formed by the carbonyl groups and the benzene rings show larger differences, the C=O vectors being inclined to the benzene rings by 46.39 (16) and 79.78 (16)°. An intramolecular O—H⋯O=C hydrogen bond forms an S(6) ring motif. In the crystal, no effective intermolecular hydrogen bonds are found; instead, O⋯Cl and C⋯Cl close contacts are observed along the 21 helical-axis direction. The Hirshfeld surface analysis reveals several weak interactions, the major contributor being Cl⋯H/H⋯Cl contacts. Full Article text
hal The crystal structures and Hirshfeld surface analysis of 6-(naphthalen-1-yl)-6a-nitro-6,6a,6b,7,9,11a-hexahydrospiro[chromeno[3',4':3,4]pyrrolo[1,2-c]thiazole-11,11'-indeno[1,2-b]quinoxaline] and 6'-(naphthalen-1-yl)-6a By scripts.iucr.org Published On :: 2019-09-27 The title compounds, 6-(naphthalen-1-yl)-6a-nitro-6,6a,6 b,7,9,11a-hexahydrospiro[chromeno[3',4':3,4]pyrrolo[1,2-c]thiazole-11,11'-indeno[1,2-b]quinoxaline], C37H26N4O3S, (I), and 6'-(naphthalen-1-yl)-6a'-nitro-6',6a',6b',7',8',9',10',12a'-octahydro-2H-spiro[acenaphthylene-1,12'-chromeno[3,4-a]indolizin]-2-one, C36H28N2O4, (II), are new spiro derivatives, in which both the pyrrolidine rings adopt twisted conformations. In (I), the five-membered thiazole ring adopts an envelope conformation, while the eight-membered pyrrolidine-thiazole ring adopts a boat conformation. An intramolecular C—H⋯N hydrogen bond occurs, involving a C atom of the pyran ring and an N atom of the pyrazine ring. In (II), the six-membered piperidine ring adopts a chair conformation. An intramolecular C—H⋯O hydrogen bond occurs, involving a C atom of the pyrrolidine ring and the keto O atom. For both compounds, the crystal structure is stabilized by intermolecular C—H⋯O hydrogen bonds. In (I), the C—H⋯O hydrogen bonds link adjacent molecules, forming R22(16) loops propagating along the b-axis direction, while in (II) they form zigzag chains along the b-axis direction. In both compounds, C—H⋯π interactions help to consolidate the structure, but no significant π–π interactions with centroid–centroid distances of less than 4 Å are observed. Full Article text
hal Crystal structure and Hirshfeld surface analysis of 2-aminopyridinium hydrogen phthalate By scripts.iucr.org Published On :: 2019-10-08 Aminopyridine and phthalic acid are well known synthons for supramolecular architectures for the synthesis of new materials for optical applications. The 2-aminopyridinium hydrogen phthalate title salt, C5H7N2+·C8H5O4−, crystallizes in the non-centrosymmetric space group P21. The nitrogen atom of the –NH2 group in the cation deviates from the fitted pyridine plane by 0.035 (7) Å. The plane of the pyridinium ring and phenyl ring of the anion are oriented at an angle of 80.5 (3)° to each other in the asymmetric unit. The anion features a strong intramolecular O—H⋯O hydrogen bond, forming a self-associated S(7) ring motif. The crystal packing is dominated by intermolecular N—H⋯O hydrogen bonds leading to the formation of 21 helices, with a C(11) chain motif. They propagate along the b axis and enclose R22(8) ring motifs. The helices are linked by C—H⋯O hydrogen bonds, forming layers parallel to the ab plane. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate and quantify the intermolecular interactions in the crystal. Full Article text
hal Crystal structure of a two-dimensional coordination polymer of formula [Zn(NDC)(DEF)] (H2NDC is naphthalene-2,6-dicarboxylic acid and DEF is N,N-diethylformamide) By scripts.iucr.org Published On :: 2019-10-29 A zinc metal–organic framework, namely poly[bis(N,N-diethylformamide)(μ4-naphthalene-2,6-dicarboxylato)(μ2-naphthalene-2,6-dicarboxylato)dizinc(II)], [Zn(C12H6O4)(C15H11NO)]n, built from windmill-type secondary building units and forming zigzag shaped two-dimensional stacked layers, has been solvothermally synthesized from naphthalene-2,6-dicarboxylic acid and zinc(II) acetate as the metal source in N,N-diethylformamide containing small amounts of formic acid. Full Article text
hal Crystal structure, DFT and Hirshfeld surface analysis of (E)-N'-[(1-chloro-3,4-dihydronaphthalen-2-yl)methylidene]benzohydrazide monohydrate By scripts.iucr.org Published On :: 2020-01-03 In the title compound, C18H15ClN2O·H2O, a benzohydrazide derivative, the dihedral angle between the mean plane of the dihydronaphthalene ring system and the phenyl ring is 17.1 (2)°. In the crystal, O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds link the benzohydrazide and water molecules, forming a layer parallel to the bc plane. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (45.7%) and H⋯C/C⋯H (20.2%) contacts. Full Article text
hal Crystal structure of poly[(μ3-4-amino-1,2,5-oxadiazole-3-hydroxamato)thallium(I)] By scripts.iucr.org Published On :: 2020-02-11 The title compound represents the thallium(I) salt of a substituted 1,2,5-oxadiazole, [Tl(C3H3N4O3)]n, with amino- and hydroxamate groups in the 4- and 3- positions of the oxadiazole ring, respectively. In the crystal, the deprotonated hydroxamate group represents an intermediate between the keto/enol tautomers and forms a five-membered chelate ring with the thallium(I) cation. The coordination sphere of the cation is augmented to a distorted disphenoid by two monodentately binding O atoms from two adjacent anions, leading to the formation of zigzag chains extending parallel to the b axis. The cohesion within the chains is supported by π–π stacking [centroid–centroid distance = 3.746 (3) Å] and intermolecular N—H⋯N hydrogen bonds. Full Article text
hal Conversion of diarylchalcones into 4,5-dihydropyrazole-1-carbothioamides: molecular and supramolecular structures of two precursors and three products By scripts.iucr.org Published On :: 2020-02-14 Chalcones of type 4-XC6H4C(O)CH=CHC6H4(OCH2CCH)-4, where X = Cl, Br or MeO, have been converted to the corresponding 4,5-dihydropyrazole-1-carbothioamides using a cyclocondensation reaction with thiosemicarbazide. The chalcones 1-(4-chlorophenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one, C18H13ClO2, (I), and 1-(4-bromophenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one, C18H13BrO2, (II), are isomorphous, and their molecules are linked into sheets by two independent C—H⋯π(arene) interactions, both involving the same aryl ring with one C—H donor approaching each face. In each of the products (RS)-3-(4-chlorophenyl)-5-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydropyrazole-1-carbothioamide, C19H16ClN3OS, (IV), (RS)-3-(4-bromophenyl)-5-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydropyrazole-1-carbothioamide, C19H16BrN3OS, (V), and (RS)-3-(4-methoxyphenyl)-5-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydropyrazole-1-carbothioamide, C20H19N3O2S, (VI), the reduced pyrazole ring adopts an envelope conformation with the C atom bearing the 4-prop-2-ynyloxy)phenyl substituent, which occupies the axial site, displaced from the plane of the four ring atoms. Compounds (IV) and (V) are isomorphous and their molecules are linked into chains of edge-fused rings by a combination of N—H⋯S and C—H⋯S hydrogen bonds. The molecules of (VI) are linked into sheets by a combination of N—H⋯S, N—H⋯N and C—H⋯π(arene) hydrogen bonds. Comparisons are made with the structures of some related compounds. Full Article text
hal Crystal structure, characterization and Hirshfeld analysis of bis{(E)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}copper(II) dimethyl sulfoxide monosolvate By scripts.iucr.org Published On :: 2020-02-18 In the title compound, [Cu(C16H8Br3N2O)2]·C2H6OS, the CuII atom is tetracoordinated in a square-planar coordination, being surrounded by two N atoms and two O atoms from two N,O-bidentate (E)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olate ligands. The two N atoms and two O atoms around the metal center are trans to each other, with an O—Cu—O bond angle of 177.90 (16)° and a N—Cu—N bond angle of 177.8 (2)°. The average distances between the CuII atom and the coordinated O and N atoms are 1.892 (4) and 1.976 (4) Å, respectively. In the crystal, complexes are linked by C—H⋯O hydrogen bonds and by π–π interactions involving adjacent naphthalene ring systems [centroid–centroid distance = 3.679 (4) Å]. The disordered DMSO molecules interact weakly with the complex molecules, being positioned in the voids left by the packing arrangement of the square-planar complexes. The DMSO solvent molecule is disordered over two positions with occupancies of 0.70 and 0.30. Full Article text
hal Structural, Hirshfeld and DFT studies of conjugated D–π–A carbazole chalcone crystal By scripts.iucr.org Published On :: 2020-02-18 A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-dihydro-8aH-carbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethylenic double bonds (C=O and C=C). The crystal packing features C—H⋯O and C—H⋯π interactions whose percentage contribution was quantified by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and molecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6–311 G++(d,p) basis set. Full Article text
hal Unexpected formation of a co-crystal containing the chalcone (E)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one and the keto–enol tautomer (Z)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophe By scripts.iucr.org Published On :: 2020-03-03 The title crystal structure is assembled from the superposition of two molecular structures, (E)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one, C12H9ClOS2 (93%), and (Z)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-1-en-1-ol, C12H11ClOS2 (7%), 0.93C12H9ClOS2·0.07C12H11ClOS2. Both were obtained from the reaction of 3-methylthiophene-2-carbaldehyde and 1-(5-chlorothiophen-2-yl)ethanone. In the extended structure of the major chalcone component, molecules are linked by a combination of C—H⋯O/S, Cl⋯Cl, Cl⋯π and π–π interactions, leading to a compact three-dimensional supramolecular assembly. Full Article text
hal 2-[(2,4,6-Trimethylbenzene)sulfonyl]phthalazin-1(2H)-one: crystal structure, Hirshfeld surface analysis and computational study By scripts.iucr.org Published On :: 2020-04-21 The X-ray crystal structure of the title phthalazin-1-one derivative, C17H16N2O3S {systematic name: 2-[(2,4,6-trimethylbenzene)sulfonyl]-1,2-dihydrophthalazin-1-one}, features a tetrahedral sulfoxide-S atom, connected to phthalazin-1-one and mesityl residues. The dihedral angle [83.26 (4)°] between the organic substituents is consistent with the molecule having the shape of the letter V. In the crystal, phthalazinone-C6-C—H⋯O(sulfoxide) and π(phthalazinone-N2C4)–π(phthalazinone-C6) stacking [inter-centroid distance = 3.5474 (9) Å] contacts lead to a linear supramolecular tape along the a-axis direction; tapes assemble without directional interactions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of the C—H⋯O and π-stacking interactions but, also H⋯H and C—H⋯C contacts. The calculation of the interaction energies indicate the importance of dispersion terms with the greatest energies calculated for the C—H⋯O and π-stacking interactions. Full Article text
hal R3c-type LnNiO3 (Ln = La, Ce, Nd, Pm, Gd, Tb, Dy, Ho, Er, Lu) half-metals with multiple Dirac cones: a potential class of advanced spintronic materials By scripts.iucr.org Published On :: 2019-10-16 In the past three years, Dirac half-metals (DHMs) have attracted considerable attention and become a high-profile topic in spintronics becuase of their excellent physical properties such as 100% spin polarization and massless Dirac fermions. Two-dimensional DHMs proposed recently have not yet been experimentally synthesized and thus remain theoretical. As a result, their characteristics cannot be experimentally confirmed. In addition, many theoretically predicted Dirac materials have only a single cone, resulting in a nonlinear electromagnetic response with insufficient intensity and inadequate transport carrier efficiency near the Fermi level. Therefore, after several attempts, we have focused on a novel class of DHMs with multiple Dirac crossings to address the above limitations. In particular, we direct our attention to three-dimensional bulk materials. In this study, the discovery via first principles of an experimentally synthesized DHM LaNiO3 with many Dirac cones and complete spin polarization near the Fermi level is reported. It is also shown that the crystal structures of these materials are strongly correlated with their physical properties. The results indicate that many rhombohedral materials with the general formula LnNiO3 (Ln = La, Ce, Nd, Pm, Gd, Tb, Dy, Ho, Er, Lu) in the space group R3c are potential DHMs with multiple Dirac cones. Full Article text
hal Synthesis, structure, magnetic and half-metallic properties of Co2−xRuxMnSi (x = 0, 0.25, 0.5, 0.75, 1) compounds By scripts.iucr.org Published On :: 2020-01-01 A series of Co2−xRuxMnSi (x = 0, 0.25, 0.5, 0.75, 1) Heusler compounds were successfully synthesized. The heat-treatment conditions were crucial to make the materials form a single phase with a Heusler structure. With increasing Ru content, the half-metallic gap, lattice parameters and magnetization are continuously adjustable in a wide range. The Co2−xRuxMnSi (x = 0, 0.25) compounds are rigorous half-metals and show a T3 dependence of resistance at low temperature. The Co2−xRuxMnSi (x = 0.5, 0.75, 1) Heusler compounds are the nearly half-metallic materials and show a semiconductive dependence of resistance at low temperature. The experimental magnetization is consistent with that in theory and follows the Slater–Pauling rule. The Curie temperature is higher than 750 K for all Co2−xRuxMnSi Heusler compounds. Full Article text
hal The influence of deuteration on the crystal structure of hybrid halide perovskites: a temperature-dependent neutron diffraction study of FAPbBr3 By scripts.iucr.org Published On :: 2020-03-20 This paper discusses the full structural solution of the hybrid perovskite formamidinium lead tribromide (FAPbBr3) and its temperature-dependent phase transitions in the range from 3 K to 300 K using neutron powder diffraction and synchrotron X-ray diffraction. Special emphasis is put on the influence of deuteration on formamidinium, its position in the unit cell and disordering in comparison to fully hydrogenated FAPbBr3. The temperature-dependent measurements show that deuteration critically influences the crystal structures, i.e. results in partially-ordered temperature-dependent structural modifications in which two symmetry-independent molecule positions with additional dislocation of the molecular centre atom and molecular angle inclinations are present. Full Article text
hal Li-ion half-cells studied operando during cycling by small-angle neutron scattering By scripts.iucr.org Published On :: 2020-01-31 Small-angle neutron scattering (SANS) was recently applied to the in situ and operando study of the charge/discharge process in Li-ion battery full-cells based on a pouch cell design. Here, this work is continued in a half-cell with a graphite electrode cycled versus a metallic lithium counter electrode, in a study conducted on the SANS-1 instrument of the neutron source FRM II at the Heinz Maier-Leibnitz Zentrum in Garching, Germany. It is confirmed that the SANS integrated intensity signal varies as a function of graphite lithiation, and this variation can be explained by changes in the squared difference in scattering length density between graphite and the electrolyte. The scattering contrast change upon graphite lithiation/delithiation calculated from a multi-phase neutron scattering model is in good agreement with the experimentally measured values. Due to the finite coherence length, the observed SANS contrast, which mostly stems from scattering between the (lithiated) graphite and the electrolyte phase, contains local information on the mesoscopic scale, which allows the development of lithiated phases in the graphite to be followed. The shape of the SANS signal curve can be explained by a core–shell model with step-wise (de)lithiation from the surface. Here, for the first time, X-ray diffraction, SANS and theory are combined to give a full picture of graphite lithiation in a half-cell. The goal of this contribution is to confirm the correlation between the integrated SANS data obtained during operando measurements of an Li-ion half-cell and the electrochemical processes of lithiation/delithiation in micro-scaled graphite particles. For a deeper understanding of this correlation, modelling and experimental data for SANS and results from X-ray diffraction were taken into account. Full Article text
hal Hall of Human Origins to open at Smithsonian’s Natural History Museum, March 17, 2010 By insider.si.edu Published On :: Mon, 19 Oct 2009 15:42:06 +0000 A major new exhibition hall dedicated to the discovery and understanding of human origins will open next year at the Smithsonian's National Museum of Natural History: The David H. Koch Hall of Human Origins The post Hall of Human Origins to open at Smithsonian’s Natural History Museum, March 17, 2010 appeared first on Smithsonian Insider. Full Article Anthropology Research News Science & Nature exhibitions extinction National Museum of Natural History
hal John Marshall Ju/’hoan Bushman Film and Video Collection added to UNESCO register By insider.si.edu Published On :: Tue, 20 Oct 2009 14:06:38 +0000 The John Marshall Ju/'hoan Bushman Film and Video Collection, 1950-2000, was among 35 documentary heritage items of exceptional value added to UNESCO’s Memory of the World Register in 2009. The post John Marshall Ju/’hoan Bushman Film and Video Collection added to UNESCO register appeared first on Smithsonian Insider. Full Article Anthropology Science & Nature National Museum of Natural History
hal New Hall of Human Origins points to environmental change as major force in evolution of hominins By insider.si.edu Published On :: Mon, 29 Mar 2010 14:31:29 +0000 Based on decades of cutting-edge research, the 15,000-square-foot Hall of Human Origins offers visitors an immersive, interactive journey through 6 million years of human evolution spelling out how defining characteristics of the human species have evolved during millions of years in response to a changing world. The post New Hall of Human Origins points to environmental change as major force in evolution of hominins appeared first on Smithsonian Insider. Full Article Anthropology Research News Science & Nature evolution exhibitions extinction National Museum of Natural History
hal New frog species pose challenge for conservation project in Panama By insider.si.edu Published On :: Thu, 29 Jul 2010 12:06:04 +0000 Discoveries of three new from species in Panama lead to hope that project researchers can save these animals from a deadly fungus killing frogs worldwide and the fear that many species will go extinct before scientists even know they exist. The post New frog species pose challenge for conservation project in Panama appeared first on Smithsonian Insider. Full Article Animals Research News Science & Nature amphibian biodiversity chytrid fungus conservation conservation biology endangered species extinction frogs new species Tropical Research Institute
hal A Halloween roundup featuring recent articles on spiders, bats and rats By insider.si.edu Published On :: Tue, 26 Oct 2010 14:38:34 +0000 A roundup of recent articles featuring spiders, bats and rats.... The post A Halloween roundup featuring recent articles on spiders, bats and rats appeared first on Smithsonian Insider. Full Article Animals Science & Nature bats biodiversity endangered species insects mammals National Museum of Natural History Smithsonian Environmental Research Center Smithsonian's National Zoo spiders
hal Ancient gray whales may have been homebodies By insider.si.edu Published On :: Tue, 02 Nov 2010 06:05:25 +0000 A new study suggests that the annual long-distance migration of gray whales may be a relatively recent phenomenon, and that only a few thousand years ago, these marine mammals stayed much closer to home. The post Ancient gray whales may have been homebodies appeared first on Smithsonian Insider. Full Article Animals Marine Science Research News Science & Nature biodiversity climate change conservation conservation biology endangered species mammals National Museum of Natural History whales
hal Narwhal fluke design helps compensate for drag caused by tusk By insider.si.edu Published On :: Wed, 09 Feb 2011 14:51:58 +0000 The male’s fluke design helps it overcome the drag caused by their long tusks, the scientists determined. The female’s fluke design gives them increased speed for diving while foraging. The post Narwhal fluke design helps compensate for drag caused by tusk appeared first on Smithsonian Insider. Full Article Animals Marine Science Research News Science & Nature mammals National Museum of Natural History
hal Whale sharks featured in award-winning documentary following the work of Tropical Research Institute’s Héctor Guzman By insider.si.edu Published On :: Thu, 17 Feb 2011 19:10:06 +0000 The awarded film features STRI marine biologist Héctor M. Guzman diving with a group of five whale sharks while traveling in the Tropical Eastern Pacific. In the video, Guzmán tags a radiotransmitter to one of the sharks in order to follow its voyages. The post Whale sharks featured in award-winning documentary following the work of Tropical Research Institute’s Héctor Guzman appeared first on Smithsonian Insider. Full Article Animals Marine Science Research News Science & Nature conservation conservation biology endangered species Tropical Research Institute
hal Artist’s recreation of 7- to 6-million-year-old early human unveiled in Hall of Human Origins By insider.si.edu Published On :: Wed, 23 Mar 2011 11:49:34 +0000 Meet Sahelanthropus tchadensis. This newly unveiled bust by artist John Gurche is now on view in the the Hall of Human Origins at the Smithsonian's National Museum of Natural History. The post Artist’s recreation of 7- to 6-million-year-old early human unveiled in Hall of Human Origins appeared first on Smithsonian Insider. Full Article Anthropology Science & Nature fossils mammals National Museum of Natural History new acquisitions
hal Stranding records are faithful reflection of live whale and dolphin populations, new study reveals By insider.si.edu Published On :: Tue, 24 May 2011 12:15:50 +0000 By compiling and comparing long-term data from stranding records and visual sighting records, both taken from nearly every ocean basin in the world, Pyenson verified that stranding records “faithfully reflect the number of species and the relative abundance” found in live surveys. The post Stranding records are faithful reflection of live whale and dolphin populations, new study reveals appeared first on Smithsonian Insider. Full Article Animals Marine Science Research News Science & Nature conservation conservation biology Ecuador endangered species mammals National Museum of Natural History osteology South America whales
hal Scientists discover the largest assembly of whale sharks ever recorded By insider.si.edu Published On :: Thu, 26 May 2011 02:32:37 +0000 This new research, which involved both surface and aerial surveys, has revealed an enormous aggregation of whale sharks—the largest ever reported—with up to 420 individuals off the coast of the Yucatán Peninsula in Mexico. The post Scientists discover the largest assembly of whale sharks ever recorded appeared first on Smithsonian Insider. Full Article Animals Marine Science Research News Science & Nature conservation conservation biology National Museum of Natural History Tropical Research Institute whales
hal Damai, a two-and-a-half-year-old female Sumatran tiger, makes her debut at the National Zoo By insider.si.edu Published On :: Thu, 02 Jun 2011 12:09:05 +0000 The National Zoo’s great cat program recently expanded with the arrival of two-and-a-half-year-old female Sumatran tiger, Damai, who is now out of quarantine and spending time outside in her exhibit where visitors can see her. The post Damai, a two-and-a-half-year-old female Sumatran tiger, makes her debut at the National Zoo appeared first on Smithsonian Insider. Full Article Animals Science & Nature captive breeding conservation conservation biology endangered species mammals new acquisitions Smithsonian's National Zoo veterinary medicine
hal Fossil skull of an extinct toothed whale excavated from Panamanian sediments By insider.si.edu Published On :: Fri, 24 Jun 2011 12:47:13 +0000 A scientist from the Smithsonian Tropical Research Institute uses a pick to dislodge the fossil skull of an extinct toothed whale from sediments on the […] The post Fossil skull of an extinct toothed whale excavated from Panamanian sediments appeared first on Smithsonian Insider. Full Article Dinosaurs & Fossils Marine Science Research News Science & Nature Spotlight Caribbean collections fossils geology National Museum of Natural History prehistoric Tropical Research Institute
hal Varied diet has allowed gray whales to survive millions of years, study reveals By insider.si.edu Published On :: Thu, 07 Jul 2011 05:46:03 +0000 Gray whales survived many cycles of global cooling and warming over the past few million years, likely by exploiting a more varied diet than they do today, according to a new study by University of California, Berkeley, and Smithsonian Institution paleontologists. The post Varied diet has allowed gray whales to survive millions of years, study reveals appeared first on Smithsonian Insider. Full Article Animals Dinosaurs & Fossils Marine Science Research News Science & Nature climate change endangered species extinction mammals National Museum of Natural History prehistoric whales
hal Halocoryza acapulcana Whitehead By insider.si.edu Published On :: Wed, 19 Oct 2011 18:27:23 +0000 Halocoryza acapulcana Whitehead (Acapulco Saline Catarrh Beetle), described in 1966 by Donald R. Whitehead. This image is from a recent paper by Terry L. Erwin, […] The post Halocoryza acapulcana Whitehead appeared first on Smithsonian Insider. Full Article Marine Science Science & Nature Spotlight biodiversity insects National Museum of Natural History
hal Ancient whales By insider.si.edu Published On :: Fri, 28 Oct 2011 12:59:26 +0000 This illustration by Carl Buell depicts Ocucajea picklingi (center) and Supayacetus muizoni (bottom), two ancient whales that lived off the Peruvian coast during the Eocene, […] The post Ancient whales appeared first on Smithsonian Insider. Full Article Dinosaurs & Fossils Marine Science Science & Nature Spotlight fossils mammals National Museum of Natural History Peru South America whales
hal Details of ancient shark attack preserved in fossil whale bone By insider.si.edu Published On :: Wed, 09 Nov 2011 16:52:52 +0000 A fragment of whale rib found in a North Carolina strip mine is offering scientists a rare glimpse at the interactions between prehistoric sharks and whales some 3- to 4- million years ago during the Pliocene. The post Details of ancient shark attack preserved in fossil whale bone appeared first on Smithsonian Insider. Full Article Marine Science Science & Nature fossils mammals National Museum of Natural History whales
hal Q&A: National Zoo veterinarian Suzan Murray is working to halt pandemic disease in hotspots around the world By insider.si.edu Published On :: Tue, 29 Nov 2011 15:12:03 +0000 Suzan Murray, chief veterinary medical officer at the Smithsonian’s National Zoological Park, recently returned from Hanoi, where she led a team of scientists training pathologists from Laos, Cambodia and Vietnam to better sample, recognize and detect wildlife diseases in hopes of preventing emerging pandemic disease. The post Q&A: National Zoo veterinarian Suzan Murray is working to halt pandemic disease in hotspots around the world appeared first on Smithsonian Insider. Full Article Animals Q & A Science & Nature Center for Tropical Forest Science Smithsonian's National Zoo veterinary medicine
hal New fossil whale species raises mystery regarding why narwhals and belugas live only in cold water By insider.si.edu Published On :: Wed, 07 Mar 2012 04:05:01 +0000 A newly described species of toothed whale that lived some 3-4 million years ago during the Pliocene, is causing scientists to reconsider what is known about its living cold-water relatives: narwhals and belugas. The post New fossil whale species raises mystery regarding why narwhals and belugas live only in cold water appeared first on Smithsonian Insider. Full Article Dinosaurs & Fossils Marine Science Science & Nature Caribbean mammals National Museum of Natural History new species whales
hal For a dentist, the narwhal’s smile is a mystery of evolution By insider.si.edu Published On :: Wed, 18 Apr 2012 16:33:32 +0000 Incredibly, the narwhale’s only visible tooth is outside of its mouth. Its tusk, in fact, is a giant canine tooth—that can grow as long as 9 feet! The post For a dentist, the narwhal’s smile is a mystery of evolution appeared first on Smithsonian Insider. Full Article Animals Marine Science Science & Nature collections evolution mammals National Museum of Natural History osteology whales
hal $35-million donation will build new dinosaur hall at National Museum of Natural History By insider.si.edu Published On :: Thu, 03 May 2012 16:58:22 +0000 The National Museum of Natural History will construct a new dinosaur exhibition hall made possible by a $35 million donation from David H. Koch, executive vice president of Koch Industries and philanthropist. The post $35-million donation will build new dinosaur hall at National Museum of Natural History appeared first on Smithsonian Insider. Full Article Dinosaurs & Fossils Science & Nature dinosaurs exhibitions National Museum of Natural History
hal Scientists discover sensory organ in baleen whales that choreographs movement of their massive jaws and throat-pouch By insider.si.edu Published On :: Wed, 23 May 2012 12:03:17 +0000 Scientists from the Smithsonian and University of British Columbia have discovered a sensory organ in the chin of rorqual whales that communicates to the brain. It orchestrates the dramatic adjustments needed in jaw position and throat-pouch expansion to make lunge feeding successful The post Scientists discover sensory organ in baleen whales that choreographs movement of their massive jaws and throat-pouch appeared first on Smithsonian Insider. Full Article Animals Marine Science Research News Science & Nature mammals National Museum of Natural History osteology whales
hal Walrus whale 3-D skull scan By insider.si.edu Published On :: Mon, 09 Jul 2012 14:48:09 +0000 This image shows a 3-D scan of the type specimen of Odobenocetops, the walrus whale, in the Smithsonian’s National Museum of Natural History. The skull […] The post Walrus whale 3-D skull scan appeared first on Smithsonian Insider. Full Article Dinosaurs & Fossils Marine Science Science & Nature Spotlight digitization mammals National Museum of Natural History whales
hal Chandra X-ray Observatory shows Milky Way is surrounded by halo of hot gas By insider.si.edu Published On :: Mon, 24 Sep 2012 18:39:16 +0000 stronomers have used NASA's Chandra X-ray Observatory to find evidence our Milky Way Galaxy is embedded in an enormous halo of hot gas that extends for hundreds of thousands of light years. The post Chandra X-ray Observatory shows Milky Way is surrounded by halo of hot gas appeared first on Smithsonian Insider. Full Article Science & Nature Space astronomy astrophysics Center for Astrophysics | Harvard & Smithsonian Chandra X-Ray Observatory galaxies Milky Way Smithsonian Astrophysical Observatory
hal Ships need to slow down for whales in Gulf of Panama, scientists advise By insider.si.edu Published On :: Thu, 27 Sep 2012 16:59:36 +0000 Researchers from the Smithsonian Tropical Research Institute are recommending that Panama adopt revised traffic patterns and slower speeds for vessels crossing the Gulf of Panama to reduce the risk of collisions between ships and whales. The post Ships need to slow down for whales in Gulf of Panama, scientists advise appeared first on Smithsonian Insider. Full Article Marine Science Science & Nature conservation conservation biology mammals Tropical Research Institute whales
hal Rare whale beached in Hawaii infected with deadly marine-mammal virus By insider.si.edu Published On :: Mon, 15 Oct 2012 12:11:53 +0000 A rare Longman’s beaked whale found stranded on the Hawaiian island of Maui in 2010 has scientists in Hawaii on the alert for a deadly disease known as morbillivirus which can lead to high mortality rates in dolphins and other marine mammals. The post Rare whale beached in Hawaii infected with deadly marine-mammal virus appeared first on Smithsonian Insider. Full Article Marine Science Science & Nature biodiversity conservation conservation biology endangered species mammals National Museum of Natural History whales