Results 121 to 130 of about 19,276 (249)

2-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
The title dithiocarbazate ester, C16H16N2O2S2, comprises two almost planar residues, i.e. the phenyl ring and the remaining 14 non-H atoms (r.m.s. deviation = 0.0410 Å). These are orientated perpendicularly, forming a dihedral angle of 82.72 (5)°.
Enis Nadia Md Yusof, Mukesh M. Jotani, Edward R. T. Tiekink, Thahira B. S. A. Ravoof   +3 more
doaj   +1 more source

Crystal structure, optical property and Hirshfeld surface analysis of bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV)

Acta Crystallographica Section E: Crystallographic Communications, 2020
A new 0D organic–inorganic hybrid material bis[1-(prop-2-en-1-yl)-1H-imidazol-3-ium] hexachloridostannate(IV), (C6H9N2)2[SnCl6], has been prepared and characterized by single-crystal X-ray diffraction, Hirshfeld surface analysis and UV–visible ...
Hela Ferjani
doaj   +1 more source

Adsorption and absorption of Boron, Nitrogen, Aluminium and Phosphorus on Silicene: stability, electronic and phonon properties

, 2013
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms.
Partoens, Bart, Peeters, François M., Sivek, Jozef, Şahin, Hasan   +3 more
core   +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

Iso‐Nanozymes of Atomically Precise Copper Nanoclusters

Aggregate, Volume 7, Issue 2, February 2026.
This study introduces the novel concept of “iso‐nanozymes” through the application of atomically precise copper nanoclusters (Cu30/Cu32) to elucidate structure–activity relationships. The removal of two PPh3Cu+ units from Cu30 enhances its peroxidase‐like activity by 6.5‐fold relative to Cu32.
Jing Sun, Mengke Wang, Zong‐Jie Guan, Yunqing Kang, Xueli Sun, Yishu Wang, Rong Huo, Xuekun Gong, Xiaoxuan Xu, Chengrui Xin, Simin Li, Yusuke Yamauchi, Nanfeng Zheng, Xiyun Yan, Qingxiang Guo, Hui Shen   +15 more
wiley   +1 more source

2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C15H13ClO2S, comprises (4-chlorophenyl)sulfanyl, benzaldehyde and methoxy residues linked at a chiral methine-C atom (the crystal is racemic).
Ignez Caracelli, Julio Zukerman-Schpector, Henrique J. Traesel, Paulo R. Olivato, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Solvent Hierarchy in Hydrogen‐Bonded Organic Frameworks Enables Orthogonal Stability and Dynamic Responsiveness

Aggregate, Volume 7, Issue 2, February 2026.
This work introduces a solvent hierarchy strategy that orthogonally integrates structural and adsorbed solvents to concurrently achieve stability and dynamicity in hydrogen‐bonded organic frameworks. High‐boiling DMSO provides structural integrity while adsorbed solvents enable reversible transformations, with the system's fluorescence response ...
Mengjiao Zhang, Xuan He, Shengyong Deng, Yadong Shi, Peifa Wei   +4 more
wiley   +1 more source

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

, 2016
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods.
Farnaz Heidar-Zadeh, Frisch M. J., Louis Vanduyfhuys, Michel Waroquier, Paul W. Ayers, Steven Vandenbrande, Toon Verstraelen, Veronique Van Speybroeck   +7 more
core   +2 more sources

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

ChemCatChem, Volume 18, Issue 3, 12 February 2026.
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

Crystal structure and Hirshfeld surface analysis of 2-picolyllithium·3thf

Acta Crystallographica Section E Crystallographic Communications
In the title compound, (2-methylidene-1,2-dihydropyridinium-κN)tris(tetrahydrofuran-κO)lithium, [Li(C6H6N)(C4H8O)3], the lithium ion adopts a distorted LiNO3 tetrahedral coordination geometry and the 2-picolyl anion adopts its enamido form with the lithium ion lying close to the plane of the pyridine ring. A methylene group of one of the thf ligands is
Tristan Mairath, Annika Schmidt, Carsten Strohmann   +2 more
openaire   +3 more sources