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Studies of urea geometry by means of ab initio methods and computer simulations of liquids.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Intramolecular Hydrogen Bond in Biologically Active o-Carbonyl Hydroquinones
(MDPI AG, POSTFACH, 2014)
A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
(Springer, 2015-07)
This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide ...
13C-NMR spectroscopy of para-substituted benzylideneacetones. I. Long distance electronic effects
(Marcel Dekker Inc., 1997)
Para-benzylideneacetones present a characteristic long distance charge transfer pattern, where the olefinic bridge (CH=CH) and the aromatic ring (Ph) carbon centers are perturbed according to the nature of the para-substituent ...
Theoretical study of the C‐ vs. O‐Acylation of metal enolates. Frontier molecular orbital analysis including solvent effects
(1993)
An extended version of the Klopman–Salem equation of chemical reactivity, which incorporates the effect of an external electrostatic field in both charge and orbital contributions, has been applied to analyze the reactivity ...
Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
(American Chemical Society, 2013-11)
A recently proposed Molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)5-n 2- (n=0-5). The method ...
Infrared vibrational intensities and polar tensors of the carbonyl and thiocarbonyl halides
(Pergamon-elsevier Science LtdOxfordInglaterra, 1997)
Magnetic properties of a cobalt(II) dimer of pseudo tetrahedral geometry [Co2{(CO)9Co3C-COO}5, C14H19N2H]
(2000)
The crystalline ion pair [Co2{OOC-CCo3(CO)9}5, C10H6(N(CH3)2)2H] (1) presents unusual magnetic properties. The X-band EPR spectrum of 1 at room temperature presents two unresolved bands at g = 1.98 and 4.55. At a low ...