The local hard-soft acid-base principle: A critical study

被引：60

作者：

Krishnamurty, S

Roy, RK

Vetrivel, R

Iwata, S

Pal, S

机构：

[1] NATL CHEM LAB, DIV PHYS CHEM, PUNE 411008, MAHARASHTRA, INDIA

[2] INST MOL SCI, OKAZAKI, AICHI 444, JAPAN

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 39期

关键词：

D O I：

10.1021/jp970431c

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 recently proposed local hard-soft acid-base principle characterizes the reactive centers of two systems on the basis of equal Fukui functions or/and equal local softnesses. We make a quantum chemical study of this principle using ab initio and density functional calculations in cases where the global softnesses of the reacting systems are different. We consider reactions of a dimer cluster model of faujasite X-type zeolite with the probe molecules CO, NH3, and H2O.

引用

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页码：7253 / 7257

页数：5

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