The title compound, C16H17N3O3, is racemic as it crystallizes in a centrosymmetric space group (Poverline{1}), although the trans disposition of substituents about the central C—C bond is established. The five- and six-membered rings are oriented at a dihedral angle of 75.88 (8)°. In the crystal, N—H⋯N hydrogen bonds form chains of mol­ecules extending along the c-axis direction that are connected by inversion-related pairs of O—H⋯N into ribbons. The ribbons are linked by C—H⋯π(ring) inter­actions, forming layers parallel to the ab plane. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (45.9%), H⋯N/N⋯H (23.3%), H⋯C/C⋯H (16.2%) and H⋯O/O⋯H (12.3%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 100.94 Å3 and 13.20%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap.

The in­do­line portion of the title mol­ecule, C16H13NO2, is planar. In the crystal, a layer structure is generated by C—H⋯O hydrogen bonds and C—H⋯π(ring), π-stacking and C=O⋯π(ring) inter­actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (43.0%), H⋯C/C⋯H (25.0%) and H⋯O/O⋯H (22.8%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 120.52 Å3 and 9.64%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6-311G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state.

The structures of ten phosphane chalcogenide complexes of gold(III) halides, with general formula R13–nR2nPEAuX3 (R1 = t-butyl; R2 = i-propyl; n = 0 to 3; E = S or Se; X = Cl or Br) are presented. The eight possible chlorido derivatives are: 9a, n = 3, E = S; 10a, n = 2, E = S; 11a, n = 1, E = S; 12a, n = 0, E = S; 13a, n = 3, E = Se; 14a, n = 2, E = Se; 15a, n = 1, E = Se; and 16a, n = 0, E = Se, and the corresponding bromido derivatives are 9b–16b in the same order. Structures were obtained for 9a, 10a (and a second polymorph 10aa), 11a (and its deutero­chloro­form monosolvate 11aa), 12a (as its di­chloro­methane monosolvate), 14a, 15a (as its deutero­chloro­form monosolvate 15aa, in which the solvent mol­ecule is disordered over two positions), 9b, 11b, 13b and 15b. The structures of 11a, 15a, 11b and 15b form an isotypic set, and those of compounds 10aa and 14a form an isotypic pair. All structures have Z' = 1. The gold(III) centres show square-planar coordination geometry and the chalcogenide atoms show approximately tetra­hedral angles (except for the very wide angle in 12a, probably associated with the bulky t-butyl groups). The bond lengths at the gold atoms are lengthened with respect to the known gold(I) derivatives, and demonstrate a considerable trans influence of S and Se donor atoms on a trans Au—Cl bond. Each compound with an isopropyl group shows a short intra­molecular contact of the type C—Hmethine⋯Xcis; these may be regarded as intra­molecular ‘weak’ hydrogen bonds, and they determine the orientation of the AuX3 groups. The mol­ecular packing is analysed in terms of various short contacts such as weak hydrogen bonds C—H⋯X and contacts between the heavier atoms, such as X⋯X (9a, 10aa, 11aa, 15aa and 9b), S⋯S (10aa, 11a and 12a) and S⋯Cl (10a). The packing of the polymorphs 10a and 10aa is thus quite different. The solvent mol­ecules take part in C—H⋯Cl hydrogen bonds; for 15aa, a disordered solvent region at z ≃ 0 is observed. Structure 13b involves unusual inversion-symmetric dimers with Se⋯Au and Se⋯Br contacts, further connected by Br⋯Br contacts.

In the title mol­ecule, C21H23N3O3, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the chair conformation. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds form helical chains of mol­ecules extending parallel to the c axis that are connected by C—H⋯π(ring) inter­actions. A Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from H⋯H (55.2%), H⋯C/C⋯H (22.6%) and H⋯O/O⋯H (20.5%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 236.78 Å3 and 12.71%, respectively. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the nearly equal electrostatic and dispersion energy contributions. The DFT-optimized mol­ecular structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state. Moreover, the HOMO–LUMO behaviour was elucidated to determine the energy gap.

The structures of fourteen halochalcogenyl­phospho­nium tetra­halogen­ido­aurates(III), phosphane chalcogenide derivatives with general formula [R13–nR2nPEX][AuX4] (R1 = t-butyl; R2 = isopropyl; n = 0 to 3; E = S or Se; X = Cl or Br) are presented. The eight possible chlorido derivatives are: 17a, n = 3, E = S; 18a, n = 2, E = S; 19a, n = 1, E = S; 20a, n = 0, E = S; 21a, n = 3, E = Se; 22a, n = 2, E = Se; 23a, n = 1, E = Se; and 24a, n = 0, E = Se, and the corresponding bromido derivatives are 17b–24b in the same order. Structures were obtained for all compounds except for the tri-t-butyl derivatives 24a and 24b. Isotypy is observed for 18a/18b/22a/22b, 19a/23a, 17b/21b and 19b/23b. In eleven of the compounds, X⋯X contacts (mostly very short) are observed between the cation and anion, whereby the E—X⋯X groups are approximately linear and the X⋯X—Au angles approximately 90°. The exceptions are 17a, 19a and 23a, which instead display short E⋯X contacts. Bond lengths in the cations correspond to single bonds P—E and E—X. For each group with constant E and X, the P—E—X bond-angle values increase monotonically with the steric bulk of the alkyl groups. The packing is analysed in terms of E⋯X, X⋯X (some between anions alone), H⋯X and H⋯Au contacts. Even for isotypic compounds, some significant differences can be discerned.

The title compound, C12H10N2O3, was obtained by the de­acetyl­ation reaction of 1-(6-amino-5-nitro­naphthalen-2-yl)ethanone in a concentrated sulfuric acid methanol solution. The mol­ecule comprises a naphthalene ring system bearing an acetyl group (C-3), an amino group (C-7), and a nitro group (C-8). In the crystal, the mol­ecules are assembled into a two-dimensional network by N⋯H/H⋯N and O⋯H/H⋯O hydrogen-bonding inter­actions. n–π and π–π stacking inter­actions are the dominant inter­actions in the three-dimensional crystal packing. Hirshfeld surface analysis indicates that the most important contributions are from O⋯H/H⋯O (34.9%), H⋯H (33.7%), and C⋯H/H⋯C (11.0%) contacts. The energies of the frontier mol­ecular orbitals were computed using density functional theory (DFT) calculations at the B3LYP-D3BJ/def2-TZVP level of theory and the LUMO–HOMO energy gap of the mol­ecule is 3.765 eV.

The benzimidazole entity of the title mol­ecule, C17H21N5O, is almost planar (r.m.s. deviation = 0.0262 Å). In the crystal, bifurcated C—H⋯O hydrogen bonds link individual mol­ecules into layers extending parallel to the ac plane. Two weak C—H⋯π(ring) inter­actions may also be effective in the stabilization of the crystal structure. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H⋯H (57.9%), H⋯C/C⋯H (18.1%) and H⋯O/O⋯H (14.9%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the most dominant forces in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization of the title compound is dominated via dispersion energy contributions. The mol­ecular structure optimized by density functional theory (DFT) at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state.

Crystal formation of caesium thallium chloride phospho­tungstates, Cs9(TlCl6)(PW12O40)2·9CsCl showcases the ability to capture and crystallize octa­hedral complexes via the use of polyoxometalates (POMs). The large number of caesium chlorides allows for the POM [α-PW12O40]3− to arrange itself in a cubic close-packing lattice extended framework, in which the voids created enable the capture of the [TlCl6]3− complex.

The benzimidazole moiety in the title mol­ecule, C19H25N5O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a network structure. There are no π–π inter­actions present but two weak C—H⋯π(ring) inter­actions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (62.0%), H⋯C/C⋯H (16.1%), H⋯N/N⋯H (13.7%) and H⋯O/O⋯H (7.5%) inter­actions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the dispersion energy contributions in the title compound.

Van Vleck modes describe all possible displacements of octahedrally coordinated ligands about a core atom. They are a useful analytical tool for analysing the distortion of octahedra, particularly for first-order Jahn–Teller distortions, but determination of the Van Vleck modes of an octahedron is complicated by the presence of angular distortion of the octahedron. This problem is most commonly resolved by calculating the bond distortion modes (Q2, Q3) along the bond axes of the octahedron, disregarding the angular distortion and losing information on the octahedral shear modes (Q4, Q5 and Q6) in the process. In this paper, the validity of assuming bond lengths to be orthogonal in order to calculate the Van Vleck modes is discussed, and a method is described for calculating Van Vleck modes without disregarding the angular distortion. A Python package for doing this, VanVleckCalculator, is introduced and some examples of its use are given. Finally, it is shown that octahedral shear and angular distortion are often, but not always, correlated, and a parameter η is proposed as the shear fraction. It is demonstrated that η can be used to predict whether the values will be correlated when varying a tuning parameter such as temperature or pressure.

This work introduces X-Ray Calc (XRC), an open-source software package designed to simulate X-ray reflectivity (XRR) and address the inverse problem of reconstructing film structures on the basis of measured XRR curves. XRC features a user-friendly graphical interface that facilitates interactive simulation and reconstruction. The software employs a recursive approach based on the Fresnel equations to calculate XRR and incorporates specialized tools for modeling periodic multilayer structures. This article presents the latest version of the X-Ray Calc software (XRC3), with notable improvements. These enhancements encompass an automatic fitting capability for XRR curves utilizing a modified flight particle swarm optimization algorithm. A novel cost function was also developed specifically for fitting XRR curves of periodic structures. Furthermore, the overall user experience has been enhanced by developing a new single-window interface.

The two most abundant CaCO3 polymorphs, calcite and aragonite, are universally recognized for the richness of their morphology to which different twins make relevant contributions. The epitaxial transformation calcite ↔ aragonite has long been debated. While the twinning has been thoroughly treated, the homo-epitaxy occurring within each of these minerals has, inexplicably, been overlooked to date, both experimentally and theoretically. Twinning can be deceptive to the point where it can be mistaken for homo-epitaxy, thus making the proposed growth mechanism in the crystal aggregate wrong. Within the present work, the first aim is a theoretical investigation of the homo-epitaxies among the three {10.4}-cleavage, {01.2}-steep and {01.8}-flat rhombohedra of calcite. Accordingly, the specific adhesion energies were calculated between facing crystal forms, unequivocally showing that the {01.2}/{01.8} homo-epitaxy competes with the generation of both {01.2} and {01.8} contact twins. Secondly, the calculation of the specific adhesion energy was extended to consider homo-epitaxy for the {10.4} rhombohedron. The two-dimensional geometric lattice coincidence has been tried for the {00.1} pinacoidal form as well.

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Over the past century, technological advancements have vastly improved volcano monitoring. One key innovation was the introduction of modern borehole tiltmeters, devices that measure very small changes in the inclination of the volcano’s surface.  

In this third edition of "Eruptions of Hawaiian Volcanoes—Past, Present, and Future," we include information about Kīlauea’s 2018 eruption in the lower East Rift Zone—the largest and most destructive in at least 200 years—and associated summit-collapse events, the eruptions at Kīlauea’s summit since 2018, and the 2022 eruption of Mauna Loa, which occurred after 38 years of quiescence.

Geologic mapping has been one of the most fundamental mandates of the U.S. Geological Survey (USGS) since its establishment in 1879. Congress created the USGS to "classify the public lands and examine the geological structure, mineral resources, and products within and outside the national domain."

A photo of La Soufrière erupting Friday in St. Vincent. The blast could be sending ash as far as Jamaica and South America.; Credit: Zen Punnett/AFP via Getty Images

La Soufrière, the highest peak on the Caribbean island of St. Vincent, began to explosively erupt Friday morning, forcing thousands to evacuate as ash and smoke filled the sky.

And a larger eruption may be on the way.

Richard Robertson, a geologist with the University of the West Indies Seismic Research Centre, said the volcano is in its explosive eruption phase. The initial explosion of dust and debris St. Vincent experienced Friday is likely just the beginning.

"The explosive eruption has started and it is possible you could have more explosions like these," he said during a press conference. "The first one is not necessarily the worst one, the first bang is not necessarily the biggest bang this volcano will give."

Ralph Gonsalves, the prime minister of St. Vincent and the Grenadines, ordered residents on the northern side of the island to evacuate Thursday out of the red volcano danger zone. The Associated Press reported some 16,000 people were forced to flee their homes.

Soot and ash fell throughout the night, blanketing neighborhoods and streets across the island Saturday morning. Robertson said the ash is expected to fall for the next handful of days, possibly even weeks.

The dome of the volcano, which is about 3,100 feet long and more than 820 feet wide, was destroyed in Friday's eruption, catapulting 460 million cubic feet of debris into the atmosphere. The ash could reach as far as Jamaica and parts of South America, Robertson said.

The last time La Soufrière had a major eruption was in 1979, which lasted several weeks. This eruption, Robertson said, "will more than likely be a bigger eruption than 1979 was." He added, "We don't know how much material is down there that wants to come out."

The fine ash particles, which are difficult to clean up, pose a respiratory risk, especially for people with underlying issues. Robertson recommended that individuals who have decided to stay on the island do their best to clean the ash before it settles or gets wet.

With more potential eruptions looming, Robertson advised residents to move as far south as possible. La Soufrière could be heard rumbling and grumbling throughout the night, he said, from the sound of magma moving inside the volcano.

This content is from Southern California Public Radio. View the original story at SCPR.org.

Most Americans and Canadians up to age 70 need no more than 600 international units (IUs) of vitamin D per day to maintain health, and those 71 and older may need as much as 800 IUs, says a new report from the Institute of Medicine.

Despite broad understanding of volcanoes, our ability to predict the timing, duration, type, size, and consequences of volcanic eruptions is limited, says a new report by the National Academies of Sciences, Engineering, and Medicine.

Despite progress in recent decades, more than 10,000 alcohol-impaired driving fatalities occur each year in the U.S. To address this persistent problem, stakeholders -- from transportation systems to alcohol retailers to law enforcement -- should work together to implement policies and systems to eliminate these preventable deaths, says a new report from the National Academies of Sciences, Engineering, and Medicine.

For people who use wheelchairs, air travel comes with many hardships. A new report assesses the feasibility of securing travelers’ personal motorized wheelchairs in the cabin of an airplane as well as the safety and other considerations that must be analyzed.

The Gulf Research Program (GRP) of the National Academies of Sciences, Engineering, and Medicine today announced its 2022 cohort of Early-Career Research Fellows in the Environmental Protection and Stewardship track.

The EU's Digital Services Act is one of the most ambitious pieces of legislation on controlling online content since the advent of social media, setting major obligations on how platforms deal with free speech. Meta, TikTok, Twitter, and others have to invest heavily in building compliance teams to meet the new rules.

Earth requires fuel to drive plate tectonics, volcanoes and its magnetic field. Like a hybrid car, Earth taps two sources of energy to run its engine: primordial energy from assembling the planet and nuclear energy from the heat produced during natural radioactive decay. Scientists have developed numerous models to predict how much fuel remains inside Earth to drive its engines -- and estimates vary widely -- but the true amount remains unknown.

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European telecoms firms, including Orange and Vodafone, are calling on the EU to make tech and streaming giants pay for the large amounts of bandwidth they consume. Telecoms companies argue that they need more money to maintain and update infrastructure to meet Europe's data needs, and believe it would be fairer for companies like Netflix to contribute.

Companies such as Meta have said such a move would not solve the telcos' financial problems and ignores hefty investments by tech companies.

Both the companies are working to optimise the execution of Meta’s LLMs directly on-device without the need of cloud services. According to the chipmaker, the technology will enable applications, powered by Snapdragon, to work in areas with no connectivity or even in airplane mode. This will essentially bring generative AI capabilities from large companies using powerful processors to users’ hands.

Qualcomm's derived 46% of its revenue in its most recent fiscal year from customers with headquarters in China. Trump has floated second-term plans for blanket tariffs of 10% to 20% on virtually all imports as well as tariffs of 60% or more on goods from China, in a bid to boost US manufacturing.

V Ganapathy, VP, & Head- Global Advanced Analytics CoE, Holcim lays bare the building blocks of his data strategy, the AI-capabilities he is building across the group, and data-led vision for operational efficiency, profitability, and sustainability.

Kapil Mahajan unveils Allcargo Group's unwavering commitment to innovation. He is aiming to move 80% of operational workloads to the cloud by the end of 2025.

The global flavors and fragrances company aims to inspire the science of food community with "sippable" flavors for food and beverage innovation.

Salty + Sweet is available in three flavors: Vanilla Crunch Almonds, Maple Crunch Almonds, and Cinnamon Crunch Cashews.

Combining heavy duty performance and energy savings technology, Vulcan has announced the launch of the CEF Countertop Electric Fryers, including the industry’s first ENERGY STAR certified countertop electric fryer.

Providing restaurants and food service operations with both productivity and durability, Vulcan introduces the 35-pound, ENERGY STAR certified VEG Series. It’s a value-priced fryer that truly checks all the boxes.

There is a changing of the guard (so to speak) every fall during PHCC’s annual conference and trade show.

AWWA M22 is a manual of water supply practices that covers the basic principles and methods of water distribution system design and operation.

The IAPMO Water Demand Calculator has faced challenges due to exclusions from its documentation and calculations, causing difficulties for engineers in luxury apartment buildings.

Appendix M of the IAPMO Uniform Plumbing Code, or the Water Demand Calculator, was integrated into the California Plumbing Code on July 1. It provides a new method for sizing water pipes in residential buildings. For Villara Corp., a leading plumbing and HVAC contractor in Northern California, it remains business as usual, having used the calculator for over five years to construct over 5,000 single-family homes.

Ogilvy’s global CEO talks about award-winning work at Cannes, how different parts of her network contribute to client work and much more.

Steve Lothary joins ASSP’s leadership team, working with the CEO and Board of Directors to align resources with the organization’s strategic direction. 

Thirty-three cases of the asbestos-related lung cancer mesothelioma draw attention to talcum powder as a non-occupational source of exposure to asbestos, according to a study in the January Journal of Occupational and Environmental Medicine. "Our findings strongly suggest that asbestos exposure through asbestos-contaminated cosmetic talc explains cases once deemed idiopathic or 'spontaneous,'" according to the report.

With the announcement last week that ASSP has opened up registration for their conference in Austin this September, they announced the safety precautions they are taking to ensure everyone who is attending is comfortable.

The new Intertek Alchemy frontline worker lean training courses close that gap by training both frontline workers and their managers to understand the “why” behind the “what” of lean manufacturing, encouraging them to adopt and accelerate lean principles.

This white paper includes data-driven insights, and actionable tips to enhance your business' shipping operations.

One thing that seems to be disrupting the traditional beverage alcohol market is innovators who are finding new avenues to deliver alcohol to imbibing consumers.

As more Gen Zers reach the legal drinking age, experts highlight how this younger generation is driving variety and innovation in the beverage alcohol market.

Honey has a rich history in beverage alcohol whether it’s with the creation of meads — a honey wine — or its addition to whiskey. Now the ingredient is finding itself in more spirits categories as brands look to differentiate.

Recent IWSR analysis highlights some key reasons millennials are the age cohort boosting the non-alcohol segment in the United States, noting that the generation is consuming non-alcohol products with greater frequency than other age cohorts.

In a video interview with Beverage Industry, Justin Solomon, category marketing director of alcoholic beverages at ADM, discussed what’s driving innovation in beverage alcohol not only in terms of the products but how consumers are approaching alcohol consumption. 

With Sober October kicking off, here are a few non-alcohol options to get in the spirit, sans spirit.