Results 21 to 30 of about 18,738 (216)

(3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2021
The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation.
Dmitriy F. Mertsalov, Kseniia A. Alekseeva, Magrycheva S. Daria, Maxim E. Cheshigin, Sevim Türktekin Çelikesir, Mehmet Akkurt, Mikhail S. Grigoriev, Sixberth Mlowe   +7 more
doaj   +1 more source

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]

, 2010
Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick, Heyndrickx, Wouter, Matito, Eduard, Salvador, Pedro, Sola, Miquel   +4 more
core   +1 more source

Assessment of atomic charge models for gas-phase computations on polypeptides [PDF]

, 2012
The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical ...
De Proft, Frank, Geerlings, Paul, Pauwels, Ewald, Van Speybroeck, Veronique, Verstraelen, Toon, Waroquier, Michel   +5 more
core   +1 more source

(E)-5-(4-Chlorobenzylidene)-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-one: crystal structure and Hirshfeld surface analysis

IUCrData, 2021
In the title compound, C20H15ClN2O, the non-aromatic six-membered ring adopts a distorted envelope conformation with methylene-C atom nearest to the five-membered ring being the flap atom.
C. Selva Meenatchi, S. Athimoolam, J. Suresh, S. Raja Rubina, R. Ranjith Kumar, S. R. Bhandari   +5 more
doaj   +1 more source

Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100 K

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title cassane-type diterpenoid known as pulcherrimin C, C34H36O8·H2O, systematic name 5,6-bis(benzoyloxy)-4a-hydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-4-carboxylic acid monohydrate, was isolated as a ...
Rajesh Kumar, K. Osahon Ogbeide, Mujeeb-Ur-Rehman, Bodunde Owolabi, Abiodun Falodun, M. Iqbal Choudhary, Sammer Yousuf   +6 more
doaj   +1 more source

fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octahedrally coordinated ReI atom within a C3NS2 donor set defined by three carbonyl ligands in a facial arrangement, an acetonitrile N atom and two S atoms derived from a symmetrically ...
Sang Loon Tan, See Mun Lee, Peter J. Heard, Nathan R. Halcovitch, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Crystal structure, Hirshfeld surface analysis and DFT studies of 6-[(E)-2-(thiophen-2-yl)ethenyl]-4,5-dihydropyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar.
Said Daoui, Emine Berrin Çınar, Fouad El Kalai, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +1 more source

PyCDFT: A Python package for constrained density functional theory

, 2020
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field ...
Cheng, Man-Hin, Galli, Giulia, Govoni, Marco, Kim, Siyoung, Ma, He, Wang, Wennie   +5 more
core   +1 more source

Site selectivity of halogen oxygen bonding in 5- and 6-haloderivatives of uracil [PDF]

, 2019
Seven 5-and 6-halogenated derivatives of uracil or 1-methyluracil (halogen = Cl, Br, I) were studied by single crystal X-ray diffraction. In contrast with pure 5-halouracils, where the presence of N-H…O and C-H…O hydrogen bonds prevents the formation ...
Portalone, Gustavo
core   +1 more source

Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence [PDF]

, 2013
Fluorite CeO2 doped with group IV elements is studied within the density functional theory (DFT) and DFT + U framework. Concentration-dependent formation energies are calculated for Ce(1-x)Z(x)O(2) (Z = C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with 0
Bultinck, Patrick, Cottenier, Stefaan, Van Driessche, Isabel, Van Speybroeck, Veronique, Vanpoucke, Danny   +4 more
core   +3 more sources