Now showing items 1-10 of 1970
Nuclear Fukui functions from nonintegral electron number calculations
Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other ...
NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
(Sociedad Chilena de Química, 2000)
DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses
(Amer Chemical Soc, 2012-11-29)
Periodic DFT/B3LYP calculations for TiO2 anatase bulk were carried out including semiempirical dispersive interactions (DFT-D2) to pure Khon-Sham DFT energy. From this standard methodology, van der Waals (vdW) radii were ...
A DFT analysis of the strain-induced regioselective[2+2]cycloaddition of benzyne possessing fused four-membered ring
The regioselective [2+2] cycloaddition of a substituted benzyne possessing a fused four-membered ring to a ketene acetal has been theoretically studied. This cycloaddition presents a two-step mechanism that is initiated ...
Hydrophosphorylation of aliphatic alkynes catalyzed by CuNPs/ZnO for the synthesis of vinyl phosphonates: a DFT study on the reaction mechanism
(Royal Society of Chemistry, 2017-03)
The reaction mechanism of the CuNPs/ZnO-catalyzed hydrophosphorylation of aliphatic alkynes for the synthesis of vinyl phosphonates has been investigated. Based on experimental observations and theoretical calculations ...
Steric hindrance and electronic effects of sulfonatepropyl chain on gold center. An experimental and DFT study
(Elsevier Science Sa, 2017-12)
Density Functional Theories (DFT) methods were applied to describe the catalytic effect of a series of sulfonated NHC gold(I) complexes In order to explain the experimental results obtained in the hydration of phenylacetylene ...