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DENSITY-FUNCTIONAL STUDY OF COMPLEXES BETWEEN LEWIS-ACIDS AND BASES
被引：51
作者：
BRANCHADELL, V
SBAI, A
OLIVA, A
机构：
[1] Departament de Química, Universitat Autònoma de Barcelona, Edifici Cn
关键词：
D O I：
10.1021/j100017a029
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：
Donor-acceptor complexes of ammonia and formaldehyde with MX(3) (M = B, Al and X = H, F, Cl) have been studied using density functional methods. The optimized geometries and the formation energies of the complexes have been compared with ab initio results. The interaction between Lewis acids and bases has been analyzed in terms of steric and electronic effects. A different Lewis acidity scale is obtained depending on the Lewis base. This result has been rationalized in terms of the energy necessary to distort the Lewis acid molecules.
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页码：6472 / 6476
页数：5
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