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Halogen bonding. The role of the polarizability of the electron-pair donor
(Royal Society of Chemistry, 2016)
The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated
through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms
in molecules ...
Halogen bonding: the role of the polarizability of the electron-pair donor
(Royal Society of Chemistry, 2016-02)
The nature of F-Br⋯X-R interactions (with X = F, Cl, Br, I and R = -H, -F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) ...
Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid
(Springer, 2010)
The equilibrium structures, the planarity of the C
(=O)X linkage and the nature of the chemical bond in the
Y−C(=O)−XR1R2 [where: Y= −CH−(CH2−CH2−CH3)2,
X=N,O and R1, R2= H; alkyl and aryl groups and lone
pair electrons ...
Lewis Acid-Base Interactions in Weakly Bound Formaldehyde Complexes with CO2, HCN, and FCN: Considerations on the Cooperative H-Bonding Effects
(2008)
Ab initio quantum chemistry calculations reveal that HCN and mainly FCN can form Lewis acid−base complexes with formaldehyde associated with cooperative H bonds, as first noticed by Wallen et al. (Blatchford, M. A.; ...
Intra- and intermolecular hydrogen bonds in alkyl and silyl ethers: Experimental and theoretical analysis
(Amer Chemical SocWashingtonEUA, 2008)
Nature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potentia
(2019)
Density-functional theory (DFT), morphologic, and quantum theory of atoms in molecules (QTAIM) studies of bilayer models of nonhydrogenated MoS2, CoMoS, and NiMoS phases have been performed. The QTAIM calculations have ...
NMR spin-spin couplings involving nuclei in the neighborhood of a carbonyl group. (3)J(CH) couplings in alpha-substituted acetamides
(John Wiley & Sons LtdChichesterInglaterra, 2008)
Interaction of Ciprofloxacin with Arabinose, Glucosamine, Glucuronic Acid and Rhamnose: Insights from Genetic Algorithm and Quantum Chemistry
(Cartagena de Indias, 2022)
A theoretical study of the ciprofloxacin interactions with glucuronic acid, arabinose, glucosamine, and rhamnose is presented. The most stable complexes were obtained through genetic algorithms starting from the neutral ...
Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
(Elsevier Science, 2010-08)
Stereoelectronic effects were investigated in a series of peroxy fluorocarbooxygenated compounds, using experimental infrared data, theoretical calculations and NBO analysis. The influence of inductive, anomeric and mesomeric ...