Results 31 to 40 of about 1,206,495 (293)

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

Crystal Structure and Hirshfeld Surface Analysis of Acetoacetanilide Based Reaction Products [PDF]

Molecules, 2020
We report an unprecedented multicomponent reaction of acetoacetanilide with malononitrile leading to a structurally novel bicyclic product (9) in a high yield. The structure has been confirmed by X-ray crystallography and comparative Hirshfeld surface analysis of 5-cyano-2-hydroxy-2-methyl-N-phenyl-4-(yridine-4-yl)-6-(thiophen-2-yl)-3,4-dihydro-2H ...
Farid N. Naghiyev, Jonathan Cisterna, Ali N. Khalilov, Abel M. Maharramov, Rizvan K. Askerov, Khammed A. Asadov, Ibrahim G. Mamedov, Khaver S. Salmanli, Alejandro Cárdenas, Ivan Brito   +9 more
openaire   +3 more sources

Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes [PDF]

, 2017
Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) that maximally resemble the isolated fragment.
Ayers, Paul W, Bultinck, Patrick, Heidar-Zadeh, Farnaz, Verstraelen, Toon, Vinogradov, Ivan, Vohringer-Martinez, Esteban   +5 more
core   +2 more sources

Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2020
The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 − (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O—H...O hydrogen bonds into chains running parallel to [100].
Nutcha Ponjan, Purita Aroonchat, Kittipong Chainok   +2 more
openaire   +3 more sources

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

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

Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2018
In the title compound, C7H6BNO2, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyanophenyl ring mean plane. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming chains propagating along the [101] direction.
A. Jaquelin Cárdenas-Valenzuela, Gerardo González-García, Ramón Zárraga- Nuñez, Herbert Höpfl, José J. Campos-Gaxiola, Adriana Cruz-Enríquez   +5 more
openaire   +3 more sources

(E)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title hydrazine carbodithioate, C13H18N2OS2, is constructed about a central and almost planar C2N2S2 chromophore (r.m.s. deviation = 0.0263 Å); the terminal methoxybenzene group is close to coplanar with this plane [dihedral angle = 3.92 (11)°].
Aqilah Fasihah Rusli, Huey Chong Kwong, Karen A. Crouse, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Bis(mefloquinium) butanedioate ethanol monosolvate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2019
The asymmetric unit of the centrosymmetric title salt solvate, 2C17H17F6N2O+· C4H4O42−·CH3CH2OH, (systematic name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium butanedioate ethanol monosolvate) comprises two independent cations, with almost superimposable conformations and each approximating the shape of the letterL, a ...
Jámes L. Wardell, Mukesh M. Jotani, Edward R. T. Tiekink   +2 more
openaire   +3 more sources