MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS IN THE ANALYSIS OF NON-HYDROGEN-BONDING NONCOVALENT INTERACTIONS

Authors
MURRAY JS PAULSEN K POLITZER P
Citation
Js. Murray et al., MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS IN THE ANALYSIS OF NON-HYDROGEN-BONDING NONCOVALENT INTERACTIONS, Proceedings of the Indian Academy of Sciences. Chemical sciences, 106(2), 1994, pp. 267-275
Citations number
38
Categorie Soggetti
Chemistry
Journal title
Proceedings of the Indian Academy of Sciences. Chemical sciences → ACNP
ISSN journal
02534134
Volume
106
Issue
2
Year of publication
1994
Pages
267 - 275
Database
ISI
SICI code
0253-4134(1994)106:2<267:MEPITA>2.0.ZU;2-3
Abstract
Electrostatic potentials computed on molecular surfaces are used to an alyse some noncovalent interactions that are not in the category of hy drogen bonding, e.g. ''halogen bonding''. The systems examined include halogenated methanes, substituted benzenes, s-tetrazine and 1,3-bisph enylurea. The data were obtained by ab initio SCF calculations.