Results 101 to 110 of about 18,738 (216)

Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea [PDF]

, 2022
Kenechukwu J. Ifeanyieze, Bikimi B. Ayiya, Obinna C. Okpareke, T. Groutso, Jonnie N. Asegbeloyin   +4 more
openalex   +1 more source

1-{(E)-[(2E)-3-(4-Methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, C23H21N3O2, is constructed about an almost planar disubstituted aminourea residue (r.m.s. deviation = 0.0201 Å), which features an intramolecular amine-N—H...N(imine) hydrogen bond.
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Anion height as a controlling parameter for the superconductivity in iron pnictides and cuprates

, 2010
Both families of high $T_c$ superconductors, iron pnictides and cuprates, exhibit material dependence of superconductivity. Here, we study its origin within the spin fluctuation pairing theory based on multiorbital models that take into account realistic
Andersen, Bickers, Boeri, Dahm, de la Cruz, Dong, Eto, Fletcher, Freeman, Graser, Hanaguri, Ikeda, Ishibashi, Ishida, Jorgensen, Kamihara, Kamihara, Kamihara, Kamimura, Kariyado, Kazuhiko Kuroki, Kent, Kuroki, Kuroki, Kuroki, Kuroki, Lebegue, Lee, Lumsden, Maier, Marzari, Mazin, Mazin, Moriya, Ohta, Pavarini, Prelovšek, Ren, Sakakibara, Scalapino, Shih, Shiraishi, Singh, Souza, Takimoto, Tanaka, Vildosola, Wagner, Wang, Yada   +49 more
core   +1 more source

Structural Studies of Sodium Counterion on Naproxen: From Solid State to Stability

Advanced Physics Research, EarlyView.
Naproxen is a widely used nonsteroidal anti‐inflammatory drug with limited aqueous solubility. This study investigates how the sodium counterion influences naproxen's structural, supramolecular, and electronic properties. Hirshfeld surface analysis, QTAIM, and DFT calculations reveal that sodium enhances reactivity, polarity, and solubility ...
Antônio S. N. Aguiar, Pietra Z. Felimberti, Vitor S. Duarte, Leonardo L. Borges, Ademir J. Camargo, Pal Perjesi, Hamilton B. Napolitano   +6 more
wiley   +1 more source

Elucidating the Role of Noncovalent Interactions in Favipiravir, a Drug Active against Various Human RNA Viruses; a 1H-14N NQDR/Periodic DFT/QTAIM/RDS/3D Hirshfeld Surfaces Combined Study [PDF]

, 2023
Jolanta Natalia Latosińska, Magdalena Latosińska, J. Seliger, V. Žagar, T. Apih, Paweł Grieb   +5 more
openalex   +1 more source

DPPH‐based Antioxidant Screening and Cellulase‐assisted Hydrodistillation of Matourea azurea: Improved Essential Oil Yield and Density Functional Theory Insights Into a Rare Terpene

Chemistry &Biodiversity, EarlyView.
ABSTRACT Essential oils are rich in bioactive molecules like terpenes and phenolic compounds, but have low yields, making process efficiency crucial. Enzyme‐assisted hydrodistillation is a sustainable alternative, enhancing oil release by degrading the cell wall.
Júlio César Gonçalves de Souza, Leiliane do Socorro Sodré de Souza, Ari de Freitas Hidalgo, Guilherme Teixeira de Azevedo, Giovana Lima de Souza, Caroline Dutra Lacerda, Sergio Duvoisin Junior, Anderson Mathias Pereira   +7 more
wiley   +1 more source

N‐Doped Nonalternant Molecular Bowl/Saddle Hybrids

Angewandte Chemie, Volume 137, Issue 48, November 24, 2025.
N‐Doped molecular bowl/saddle hybrids were developed via core‐expansion synthetic strategy. Owing to the structural features containing both positive and negative curvatures, these molecules exhibit unique molecular dynamics, photophysical properties and multiple guest bindings. Abstract Herein, we report the straightforward synthesis and properties of
Shuhai Qiu, Kai Chen, Ziqi Deng, Xuan Jin, Zuoyu Li, Guogang Liu, Li Zhang, Wei Jiang, Teng‐Teng Chen, Junzhi Liu, Zhaohui Wang   +10 more
wiley   +2 more sources

Synthesis, crystal structure and Hirshfeld surface analysis of aqua(3-methoxycinnamato-κO)bis(1,10-phenanthroline-κ² N,N′)cobalt(II) nitrate [PDF]

, 2022
Asma Lehleh, Mehdi Boutebdja, Chahrazed Beghidja, Adel Beghidja   +3 more
openalex   +1 more source

Mono‐Amination of Methyl‐α‐d‐glucoside via Borrowing Hydrogen with Recyclable Ru/C

ChemCatChem, EarlyView.
Mono‐amination of methyl‐α‐d‐glucoside in the presence of a recyclable Ru based catalyst: effect of the nature of the atmosphere. Abstract This study presents a highly efficient and sustainable method for the mono‐amination of unprotected sugar derivatives using a commercially available Ru/C heterogeneous catalyst under borrowing hydrogen (BH ...
Hana Bensalem, Pierre Roy, Sophie Hameury, Thierry Tassaing, Frédéric Guégan, François Jérôme, Karine De Oliveira Vigier   +6 more
wiley   +1 more source

Distinct coordination geometries in bis[N,N-bis(2-methoxyethyl)dithiocarbamato-κ²S,S′]diphenyltin(IV) and bis[N-(2-methoxyethyl)-N-methyldithiocarbamato-κ²S,S′]diphenyltin(IV): crystal structures and Hirshfeld surface analysis [PDF]

, 2016
Rapidah Mohamad, Normah Awang, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
openalex   +1 more source