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Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory
(1979)
Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of ...
On the nucleophilicity of boryllithium compounds. A theoretical study
(American Chemical Society, 2009)
Boron compounds are widely used in synthetic chemistry. The synthesis of the compounds is relatively easy, presenting thermodynamic stability and synthetic versatility. Almost all of them show electrophilic reactivity. ...
Aurophilic attraction in binuclear complexes with Au(i) and Au(iii). A theoretical study
(2004)
Model compounds are used to study the aurophilic attraction among gold atoms in the different oxidation states Au(i)-Au(i), Au(i)-Au(iii) and Au(iii)-Au(iii). An attraction is found for all models and there is a reasonable ...
Internal rotational barriers by quantum chemical methods. Aromatic carbonyl compounds
(John Wiley and Sons Ltd, 1996)
Internal rotational barriers of aromatic carbonl compounds were calculated by means of semi-empirical quantum chemical methods such as AM1 and PM3. Rotational potential barriers in the AM1 approach (VAM1) follow the ...
Ion solvation energies from density functional theory
(1991)
Electrostatic solvation energies of singly charged monoatomic ions may be predicted from the knowledge of an electrostatic potential buildup from a physically meaningful ionic radius. Since the asymptotic behavior of the ...
Theoretical characterization of linear [n]-ladderanes and some isomers
(Elsevier, 2003)
The electronic structure of the first members of the ladderane family has been theoretically studied. The compounds are predicted to be highly symmetric and stable. Their geometries, heat of formation, vibrational frequencies ...
Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states
(1972)
Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and ...
On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects
(Wiley, 1985)
The introduction of local dielectric effects within the SCF theory of continuum solvent effects representation is examined at a semiempirical level. The formalism is developed in the frame of the reaction field theory ...
Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity
(1992)
External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...
A correlation‐energy functional from a correlation‐factor model
(1994)
In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second‐order density matrix and ...