Comparative G2(MP2) study of H3NBX3 and H3PBX3 (X = H, F, and Cl) donor-acceptor complexes

被引：47

作者：

Anane, H

Boutalib, A

Nebot-Gil, I

Tomás, F

机构：

[1] Univ Cadi Ayyad, Fac Sci Semlalia, Dept Chim, Marrakech, Morocco

[2] Univ Valencia, Dept Quim Fis, E-46100 Valencia, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 35期

关键词：

D O I：

10.1021/jp981963b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural parameters, nature of the bonding, and stability of H3YBX3 (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 stability 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" character in this bond.

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页码：7070 / 7073

页数：4

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