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1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?
(John Wiley & Sons Ltd, 2011-11)
The present study shows that a hydrogen bond between the OH group and the fluorine atom is not involved in the 1hJFH spin-spin coupling transmission either for 4-bromo-2-fluorophenol or 2-fluorophenol. In fact, according ...
Microsolvation of morpholine, a bidentate base: the importance of cooperativity
(John Wiley & Sons Ltd, 2012-12)
The structure, relative energies and bonding in morpholine(water)n (n = 1-4) clusters have beeninvestigated at the B3LYP/6-311+G(3df,2p)//B3LYP/6-311+G(d,p) level of theory. Cooperative effects have been analyzed through ...
1hJFH coupling in 2-fluorophenol revisited: Is intramolecular hydrogen bond responsible for this long-range coupling?
(Wiley-blackwellHobokenEUA, 2011)
Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)
(2015)
We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory ...
A QTAIM topological analysis of the P3HT–PCBM dimer
(2015-12-12)
tIn order to cast some light onto the nature of the chemical bonding between a 8-unit oligomer of thepoly(3-hexylthiophene) (P3HT) and the fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester(PCBM) in the two ...
Combining Charge Density Analysis with Machine Learning Tools To Investigate the Cruzain Inhibition Mechanism
(American Chemical Society, 2019-11)
Trypanosoma cruzi, a flagellate protozoan parasite, is responsible for Chagas disease. The parasite major cysteine protease, cruzain (Cz), plays a vital role at every stage of its life cycle and the active-site region of ...
Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
(Canadian Science Publishing, 2015)
A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of
cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated ...
Alilboración del benzaldehído catalizada con ácido de Lewis. Un estudio de la densidad de carga electrónica y su Laplaciano
(Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura, 2015-11)
En este trabajo se realiza un estudio basado en la teoría de átomos en moléculas sobre distintas especies químicas involucradas en el rnecanis1no de reacción propuesto para el alilboronato de pinacol (1) con benzaldehído ...
Estudio DFT y QTAIM de moléculas orgánicas (PAZ, CHR, TCNQ, PTZ, PMA y BINA) con posible aplicación en electrónica molecular
(Universidad Católica de Colombia. Departamento de Ciencias BásicasBogotá, 2020)
Se hicieron cálculos UB3LYP con las bases DGDZVP y 6-311G(d) para estudiar seis moléculas orgánicas (PAZ, CHR, TCNQ, PTZ, PMA y BINA). Se usó la teoría cuántica de átomos en moléculas (QTAIM) para describir los tipos de ...
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 ...