Results 41 to 50 of about 14,768 (224)

Electronic structure, reactivity, and Hirshfeld surface analysis of carvone [PDF]

Journal of Chemical Research, 2019
The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface ...
Rumyana Yankova, Milen Dimov, Krasimira Dobreva, Albena Stoyanova   +3 more
openaire   +1 more source

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N—C bond linking it to the six-membered ring, which has a half ...
Julio Zukerman-Schpector, Angélica V. Moro, Marcelo R. dos Santos, Carlos Roque D. Correia, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene

Acta Crystallographica Section E: Crystallographic Communications, 2022
In the title compound, C14H8Br2FN3O2, the nitro-substituted benzene ring and the 4-fluorophenyl ring form a dihedral angle of 65.73 (7)°. In the crystal, molecules are linked into chains by C—H...O hydrogen bonds running parallel to the c-axis direction.
Sevim Türktekin Çelikesir, Mehmet Akkurt, Namiq Q. Shikhaliyev, Naila A. Mammadova, Gulnar T. Suleymanova, Victor N. Khrustalev, Ajaya Bhattarai   +6 more
doaj   +1 more source

Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]

, 2015
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto, Car, Roberto, DiStasio J. r., Robert A, Ferri, Nicola, Tkatchenko, Alexandre   +4 more
core   +1 more source

Predicting and Rationalizing Piezoelectricity in Racemic Bioorganic Molecular Crystals

Angewandte Chemie, EarlyView.
Racemic molecular crystals, composed of equal mixtures of chiral enantiomeric components, are predicted to exhibit significant piezoelectric responses and favourable mechanical flexibility. This study identifies organic and bioorganic racemates as promising candidates for sustainable, lead‐free materials, enabling next‐generation applications in energy
Shubham Vishnoi, Sarah Guerin
wiley   +2 more sources

Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine

Acta Crystallographica Section E: Crystallographic Communications, 2022
The title compound, C11H8N4OS, crystallizes with two independent molecules in the asymmetric unit. In the crystal, the N—H...N and C—H...N hydrogen bonds connect the molecules, generating double layers parallel to the (001) plane.
Evgeniya V. Nikitina, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sergey K. Petkevich, Ekaterina A. Akishina, Victor N. Khrustalev, Sixberth Mlowe   +6 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

Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2021
In the title compound, C15H15Br2NO2, two bridged tetrahydrofuran rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap.
Dmitriy F. Mertsalov, Maryana A. Nadirova, Lala V. Chervyakova, Mikhail S. Grigoriev, Evgeniya R. Shelukho, Sevim Türktekin Çelikesir, Mehmet Akkurt, Sixberth Mlowe   +7 more
doaj   +1 more source

Effect of pressure on the crystal structure of alpha-glycylglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure [PDF]

, 2006
The crystal structure of alpha-glycylglycine (alpha-GLYGLY) has been determined at room temperature at pressures between 1.4 and 4.7 GPa. The structure can be considered to consist of layers.
Allan, D R, Moggach, S A, Parsons, S, Sawyer, L   +3 more
core   +1 more source

Hydrogen Isotope Exchange in Pyridine Catalyzed by an Iron(II) Imido Complex: Counterion‐Directed Regioselectivity

Angewandte Chemie, EarlyView.
Anionic high‐spin iron(II) imido complexes are catalysts for the hydrogen isotope exchange (HIE) reaction with pyridine as the substrate. The alkali metal counter‐cation plays critical roles in activating the substrate and facilitating deuteration. These complexes catalyze site‐selective α‐, α,β,γ‐, and β,γ‐deuteration of pyridine, where the counter ...
Bin Feng, Guorong Li, Yafei Gao, Nobuyuki Yamamoto, Maren Pink, Qian Peng, Jeremy M. Smith   +6 more
wiley   +2 more sources