COMPARATIVE G2(MP2) STUDY OF H3NBX3 AND H3PBX3 (X = H, F, AND CL) DONOR-ACCEPTOR COMPLEXES

Authors
ANANE H BOUTALIB A NEBOTGIL I TOMAS F
Citation
H. Anane et al., COMPARATIVE G2(MP2) STUDY OF H3NBX3 AND H3PBX3 (X = H, F, AND CL) DONOR-ACCEPTOR COMPLEXES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(35), 1998, pp. 7070-7073
Citations number
37
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
102
Issue
35
Year of publication
1998
Pages
7070 - 7073
Database
ISI
SICI code
1089-5639(1998)102:35<7070:CGSOHA>2.0.ZU;2-T
Abstract
The structural parameters, nature of the bonding, and stability of H3Y BX3 (X = H, F, and Cl; Y = N, P) complexes have been studied at the G2 (MP2) level of theory. G2(MP2) results show that the ammonia complexes are more stable than the corresponding phosphine complexes. This stab ility varies in the same order as the acidity of BX3 Lewis acids. The NBO partitioning scheme shows that there is a stronger charge transfer from PH3 to BX3 than from NH3. It proves also that the shortening of the P-H bond length upon complexation is due to an increasing ''s'' ch aracter in this bond.