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Titolo:
Site charge models for molecular electrostatic potentials of cycloalkanes and tetrahedrane
Autore:
Williams, DE; Abraha, A;
Indirizzi:
Univ Louisville, Dept Chem, Louisville, KY 40292 USA Univ Louisville Louisville KY USA 40292 pt Chem, Louisville, KY 40292 USA
Titolo Testata:
JOURNAL OF COMPUTATIONAL CHEMISTRY
fascicolo: 6, volume: 20, anno: 1999,
pagine: 579 - 585
SICI:
0192-8651(19990430)20:6<579:SCMFME>2.0.ZU;2-D
Fonte:
ISI
Lingua:
ENG
Soggetto:
NET ATOMIC CHARGES; CONFORMATIONAL DEPENDENCE; DENSITY DISTRIBUTIONS; CRYSTAL-STRUCTURES; FREE-ENERGY; GEOMETRIES; DERIVATION; MOMENTS;
Keywords:
molecular electric potential; net atomic charge; cycloalkanes; tetrahedrane;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
44
Recensione:
Indirizzi per estratti:
Indirizzo: Williams, DE Univ Louisville, Dept Chem, Louisville, KY 40292 USA Univ Louisville Louisville KY USA 40292 sville, KY 40292 USA
Citazione:
D.E. Williams e A. Abraha, "Site charge models for molecular electrostatic potentials of cycloalkanes and tetrahedrane", J COMPUT CH, 20(6), 1999, pp. 579-585

Abstract

The molecular structures of cycloalkanes (from cyclopropane to cyclodecane) and tetrahedrane were optimized at the Hartree-Fock/6-31G** level and their molecular electric potentials (MEPs) were calculated using a geodesic grid. The MEPs were fitted using net atomic charges and several site charge models. The net atomic charge model gave very poor fits to the MEPs in everycase. A model with additional methylene bisector charge sites, similar to one successfully used previously for linear alkanes, greatly improved the fits to the MEPs of these cycloalkanes. The MEPs of the highly strained molecules cyclopropane and tetrahedrane were further studied using ring center and displaced bond charge sites. The fitting of the MEP of cyclopropane wasconsistent with a banana bond model with asymmetrically displaced electrondensity in the C-C bonds. (C) 1999 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 27/11/20 alle ore 22:34:32