G2(MP2) 2MRR01 STUDY OF THE SUBSTITUENT EFFECTS IN THE H3BXHNME3-N (X= N, P, N = 0-3) DONOR-ACCEPTOR COMPLEXES

Authors
ANANE H BOUTALIB A NEBOTGIL I TOMAS F
Citation
H. Anane et al., G2(MP2) 2MRR01 STUDY OF THE SUBSTITUENT EFFECTS IN THE H3BXHNME3-N (X= N, P, N = 0-3) DONOR-ACCEPTOR COMPLEXES, Chemical physics letters, 287(5-6), 1998, pp. 575-578
Citations number
18
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
287
Issue
5-6
Year of publication
1998
Pages
575 - 578
Database
ISI
SICI code
0009-2614(1998)287:5-6<575:G2SOTS>2.0.ZU;2-4
Abstract
The complexation energies of H3BXHnMe3-n (X = N, P; n = 0-3) donor-acc eptor complexes have been investigated at the G2(MP2) level of theory. MP2(Full)/6-31G(d) optimized geometries and G2(MP2) calculated comple xation energies are in good agreement with experiment. Increasing meth yl substitutions on 'X' donor atom augments both the basicity of XHnMe 3-n Lewis bases and the stability of complex. The NBO partitioning sch eme suggests that there is no correlation between the charge transfer and the complexation energies. Published by Elsevier Science B.V.