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Synthesis of new cyano-substituted analogues of Tröger's bases from bromo-derivatives. A stereochemical dependence of long-range ( n J HH , n = 4, 5, and 6) proton-proton and proton-carbon ( n J CH , n = 1, 2, 3, 4, and 5) coupling constants of these compounds
(John Wiley & Sons Ltd, 2019-04)
A free-catalyst microwave-assisted cyanation of brominated Tröger´s base derivatives (2a-f) is reported. The procedure is simple, efficient and clean affording the nitrile compounds (3a-e, I) in very good yields. Complete ...
BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
(Sociedad Chilena de Química, 2011)
Estudio teórico del pirimentanil y la permitrina
(2014-11-06)
El trabajo desarrollado está basado en cálculos computacionales de los compuestos denominados
Pirimetanil y Permetrina; cuyas moléculas son de interés ambiental, debido a las propiedades fisicoquímicas
que poseen. Tanto ...
Electronic and structural properties of the (001) SrZrO3 surface
(Elsevier B.V., 2014)
Single walled MgF2 nanotubes
(Elsevier B.V., 2014)
Rotações óticas CAM-B3LYP em comprimentos de onda diferentes: comparação com resultados CCSD.
(Universidade Federal do Espírito SantoBRPrograma de Pós-Graduação em FísicaUFESMestrado em Física, 2015-10-30)
Estudo teórico do composto N-Phenyl-1-Naphthylamine utilizando DFT para a dosimetria de radiação por EPRTheoretical study of N-Phenyl-1-Naphthylamine using DFT for EPR radiation dosimetry
(Universidade Federal de UberlândiaBrasilFísica, 2019)
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...