Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard-soft acid-base approach

被引：50

作者：

Deka, RC ^{[1
]}

Roy, RK ^{[1
]}

Hirao, K ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Bunkyo Ku, Tokyo 1138656, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 332卷 / 5-6期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(00)01296-3

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 basicity of framework oxygen atoms of alkali and alkaline earth-exchanged zeolites has been studied using reactivity descriptors based on a local hard-soft acid-base (HSAB) concept. We have calculated the 'local softness' and the 'relative nucleophilicity' values of the framework oxygen atoms of zeolite clusters as the measure of basicity. The local softness and relative nucleophilicity appear to be more reliable descriptors to predict the experimental basicity trend, compared to the negative charge on the oxygen atom. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：576 / 582

页数：7

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