ON THE NATURE OF THE INTERACTION IN DONOR-ACCEPTOR VAN-DER-WAALS COMPLEXES - BH3-CENTER-DOT-CENTER-DOT-CENTER-DOT-CO, BF3-CENTER-DOT-CENTER-DOT-CENTER-DOT-CO, BH3-CENTER-DOT-CENTER-DOT-CENTER-DOT-NH3 AND BF3-CENTER-DOT-CENTER-DOT-CENTER-DOT-NH3

Authors
RAYON VM SORDO JA
Citation
Vm. Rayon et Ja. Sordo, ON THE NATURE OF THE INTERACTION IN DONOR-ACCEPTOR VAN-DER-WAALS COMPLEXES - BH3-CENTER-DOT-CENTER-DOT-CENTER-DOT-CO, BF3-CENTER-DOT-CENTER-DOT-CENTER-DOT-CO, BH3-CENTER-DOT-CENTER-DOT-CENTER-DOT-NH3 AND BF3-CENTER-DOT-CENTER-DOT-CENTER-DOT-NH3, Journal of molecular structure. Theochem, 426, 1998, pp. 171-179
Citations number
42
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
426
Year of publication
1998
Pages
171 - 179
Database
ISI
SICI code
0166-1280(1998)426:<171:OTNOTI>2.0.ZU;2-9
Abstract
Ab initio calculations at the MP2/6-31G* level have been carried out to analyze the nature of the interaction in BH3 ... CO, BF3 ... CO, BH 3 ... NH3 and BF3 ... NH3 van der Waals complexes. There is a good cor relation between charge transfer, as measured by a method based on the expansion of the MOs of a complex system in terms of the MOs of its f ragments, and the corresponding bond lengths. Additional consideration of the energy gaps between the frontier orbitals involved in the char ge transfer allows for rationalization of the strength of the donor-ac ceptor bonds. (C) 1998 Elsevier Science B.V.