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Basis set effects on B3LYP geometries and energies: case study of interstellar reaction HN=CH2 + •C≡N → H2N-C(•)H-C≡N
(2002)
To facilitate a rational basis set selection for B3LYP studies of organic reactions in the interstellar medium, we analyzed energetic parameters for the main stationary points in the reaction HN=CH2 + •C≡N → H2N-C(•)H-C≡N ...
First-principles simulation of elastic constants and electronic properties of GaN
(2014)
The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic ...
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 ...
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)
Structure and photochemical behaviour of 3-azido-acrylophenones: a matrix isolation infrared spectroscopy study
(Pergamon-Elsevier Science Ltd, 2011-10)
(Z)-3-Azido-3-methoxycarbonyl-2-chloro-acrylophenone (MACBP) has been synthesized, isolated in low temperature argon and xenon matrices and studied by FTIR spectroscopy, complemented by DFT(B3LYP)/6-311++G(d,p) calculations. ...
Theoretical and experimental study of the infrared spectrum of isonicotinamide
(Elsevier B.V., 2006-04-28)
The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets ...
Theoretical and experimental study of the infrared spectrum of isonicotinamide
(Elsevier B.V., 2006-04-28)
The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets ...
Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl
(Versita, 2012-02)
The multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The ...
BLUE-SHIFTING HYDROGEN BONDS AND SECONDARY INTERACTIONS IN THE C3H6…HCF3, C2H4O…HCF3 AND C2H4S…HCF3 CYCLIC COMPLEXES
(Sociedad Chilena de Química, 2011)
Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity
(JOHN WILEY & SONS INC, 2008)
Julocrotine, N-(2,6-dioxo-l-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure ...