THE HARD AND SOFT ACIDS AND BASES PRINCIPLE - AN ATOMS IN MOLECULES VIEWPOINT

被引:297
作者
GAZQUEZ, JL
MENDEZ, F
机构
[1] Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Mexico, D.F. 09340
关键词
D O I
10.1021/j100068a018
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 chemical potential equalization principle is used to define the fukui function of the kth atom in a molecule A with N-A electrons, f(Ak) q(Ak)(N-A) - q(Ak)(N-A-1), for electrophilic attack, and f(Ak)(+) = q(Ak)(N-A + 1) - q(Ak)(N-A), for nucleophilic attack, the softness of an atom in a molecule, s(Ak)(+/-) = s(A)(+/-)f(Ak)(+/-), where s(A) is the global softness, and the hardness of an atom in a molecule n(Ak)(+/-) = 1/s(Ak)(+/-) (q(Ak) is the charge of the kth atom in the molecule). With these definitions it is shown that, in general, the reactive site of a molecule is located at the atom with the largest value of the fukui function (the softest atom), however, the interaction between two chemical species will not necessarily occur through their softest atoms, but rather through those whose fukui functions are approximately equal.
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页码:4591 / 4593
页数:3
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