Results 31 to 40 of about 1,771,283 (231)

Crystal Structure, DFT Calculation, and Hirshfeld Surface Analysis of the 1-(Cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one

Crystals, 2023
In this paper, we describe the synthesis and structural characterization of the 1-(cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one (2) via IR, NMR (1H and 13C), and HRMS.
M. Adardour, Marouane Ait Lahcen, Ismail Hdoufane, Mohamed M Alanazi, Mohamed Loughzail, H. Mousser, S. Fleutot, Michel François, D. Cherqaoui, A. Baouid   +9 more
semanticscholar   +1 more source

4-(4-Acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzonitrile: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C12H10N4O, comprises a central 1,2,3-triazole ring (r.m.s. deviation = 0.0030 Å) flanked by N-bound 4-cyanophenyl and C-bound acetyl groups, which make dihedral angles of 54.64 (5) and 6.8 (3)° with the five-membered ring, indicating ...
Julio Zukerman-Schpector, Cássio da S. Dias, Ricardo S. Schwab, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN1)zinc(II): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the title compound, [Zn(C4H8NOS2)2(C12H10N4)], the ZnII atom exists within a NS4 donor set defined by two chelating dithiocarbamate ligands and a pyridyl-N atom derived from a terminally bound 4-pyridinealdazine ligand.
Grant A. Broker, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
doaj   +1 more source

Methyl 5-chloro-4-hydroxy-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxylate: structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C10H8ClNO5S, which has potential analgesic activity, crystallizes in space group P21/n. The benzothiazine ring system adopts an intermediate form between sofa and twist-boat conformations.
Svitlana V. Shishkina, Lidiya A. Petrushova, Kateryna O. Burian, Andrii I. Fedosov, Igor V. Ukrainets   +4 more
doaj   +1 more source

Transition from chemisorption to physisorption of H2 on Ti functionalized [2,2,2]paracyclophane: A computational search for hydrogen storage [PDF]

arXiv, 2023
In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded strongly with the benzene ring of PCP222 via Dewar interaction.
arxiv  

Crystal Structure, Hirshfeld Surface Analysis, and Biological Activities of Schiff-Base Derivatives of 4-Aminoantipyrine

ACS Omega, 2023
Eight Schiff bases, synthesized by the reaction of 4-aminoantipyrine with different cinnamaldehydes, were studied in the solid state by using vibrational spectroscopy (IR) and X-ray diffraction techniques.
Esteban Aguilar-Llanos, Saskya E. Carrera-Pacheco, Rebeca González-Pastor, Johana Zúñiga-Miranda, Cristina Rodríguez-Pólit, Arianna Mayorga-Ramos, Oscar Carrillo-Naranjo, Linda P. Guamán, J. C. Romero-Benavides, Carlos Cevallos-Morillo, G. Echeverría, O. Piro, Christian D. Alcívar-León, Jorge Heredia-Moya   +13 more
semanticscholar   +1 more source

3-{(E)-[4-(4-Hydroxy-3-methoxyphenyl)butan-2-ylidene]amino}-1-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles ...
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy) Furan-2(5H)-one: A Combined Approach Using Single-Crystal X-ray Diffraction, Hirshfeld Surface Analysis, and Conceptual Density Fun

Crystals, 2023
This study presents a comprehensive exploration of the structure–reactivity relationship of (E)-3-bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy)furan-2(5H)-one.
A. Bakheit, Mohamed W. Attwa, A. Kadi, H. Alkahtani   +3 more
semanticscholar   +1 more source

Extensive Investigation of High‐Pressure Tungsten Dioxide β‐WO2

Zeitschrift für anorganische und allgemeine Chemie, Volume 648, Issue 23, December 13, 2022., 2022
Abstract Red single crystals of β‐WO2 were synthesized under high‐pressure/high‐temperature conditions of 13.1 GPa and 1693 K in a Walker‐type multianvil apparatus. β‐WO2 crystallizes in the space group Pnma (Z=12) with the lattice parameters a=9.7878(5), b=8.4669(4), c=4.7980(2) Å, and V=397.62(3) Å3.
Raimund Ziegler, Maximilian K. Reimann, Nadine Lammer, Bettina Rendenbach, Dirk Johrendt, Rainer Pöttgen, Hubert Huppertz   +6 more
wiley   +1 more source

Star Products and Geometric Algebra [PDF]

, 2004
The formalism of geometric algebra can be described as deformed super analysis. The deformation is done with a fermionic star product, that arises from deformation quantization of pseudoclassical mechanics. If one then extends the deformation to the bosonic coefficient part of superanalysis one obtains quantum mechanics for systems with spin.
arxiv   +1 more source