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Comparison of halogen bonding and van der Waals and π-π Inter-actions in 4,5-dibromo-2-hexyl-oxyphenol
(Wiley Blackwell Publishing, Inc, 2009-04)
The title compound, C12H16BrO2, is an inter-esting case of a simple organic mol-ecule making use of five different types of intra- and inter-molecular inter-actions (viz. conventional and nonconventional hydrogen bonds, ...
Interaction in trans-2-halocyclohexanols - an infrared and theoretical study
(Elsevier Science BvAmsterdamHolanda, 2001)
A new perfluoromethyl aminoenone derivative and the role of the hydrogen bonding in the intra- and intermolecular interactions
(Elsevier Science Sa, 2018-01)
The structure of a new perfluoromethyl derivative, (Z)-4,4,4-trifluoro-1-(2-hydroxyphenyl)-3-(methylamino)-2-buten-1-one (1), was investigated in both crystalline state and solution since the prototropy enable the existence ...
Intramolecular dnamics of RSSR' Systems (R, R' = H, F, Cl, CH3,C2 H5): torsional potentials, energy levels, partition functions
(2009)
The equilibrium and cis and trans geometric structures of a series of disulfides RS−SR′ (HSSH, HSSF, HSSCl, HSSCH3, HSSC2H5, FSSF, ClSSCl, ClSSF, CH3SSCH3, C2H5SSC2H5) have been studied using both density functional theory ...
Structure of a dinuclear cadmium complex with 2,2'-bipyridine, monodentate nitrate and 3-carboxy-6-methylpyridine-2-carboxylate ligands: Intramolecular carbonyl(lone pair)···π(ring) and nitrate(π)···π(ring) interactions
(International Union of Crystallography, 2015-07)
The centro symmetric dinuclear complex bis(μ-3-carboxy-6-methylpyridine-2-carboxylato)-κ3N,O2:O2;κ3O2:N,O2-bis[(2,2'-bipyridine-κ2N,N')(nitrato-κO)-cadmium] methanol monosolvate, [Cd2(C8H6NO4)2(NO3)2(C10H8N2)2]·CH3OH, was ...
1-furfuryl-3-furoylthiourea
(BLACKWELL PUBLISHING, 2008)
The title compound, C11H10N2O3S, was synthesized from furoyl isothiocyanate and furfurylamine in dry acetone. The thiourea group is in the thioamide form. The trans-cis geometry of the thiourea group is stabilized by ...
Análise do efeito do grupo metila do 2-metil-1,3-propanodiol e de seus derivados na estabilização da ligação de hidrogênio intramolecular O-H...O usando RMN, infravermelho e cálculos teóricos
(Universidade Tecnológica Federal do ParanáCuritibaBrasilBacharelado em QuímicaUTFPR, 2019-06-18)
The conformational analysis covers two aspects of study: the determination of the molecular geometry and the energy of the conformers from this geometry, which give different thermodynamic states to the same molecule. In ...
Efeito da ligação de hidrogênio intramolecular na estabilidade conformacional de amino álcoois acíclicos 1,3-dissubstituídos por cálculos DFT, RMN e IV
(Universidade Tecnológica Federal do ParanáCuritibaBrasilPrograma de Pós-Graduação em QuímicaUTFPR, 2017-05-08)
The conformational analysis covers aspects of the determination of molecular geometric structures, relative energies of conformers and interactions that control structural stabilities. In this sense, the conformational ...
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
(Taylor & Francis Ltd, 2017-12)
A theoretical study of FCCF:(H2O)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds ...