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Theoretical study of solvent effects in the 1,3 rearrangement in the allyl–fluoride system in polar media
(1989)
The influence of electrostatic solvent effects on the barrier for the internal return rearrangement in the allyl–fluoride model system has been analyzed. The solvent was modeled through the self‐consistent reaction field ...
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 ...
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 ...
On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters
(2002)
The static electric dipole polarizability of small Si clusters was investigated. The methods used were based on different techniques to calculate the polarizability. Thus, some methods used the higher-order finite-difference ...
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 ...
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 ...
Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons
(1976)
First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh–Schrödinger perturbation theory and an SCF‐LCAO basis. The σ contribution ...