QUANTUM-CHEMICAL CALCULATIONS OF SI-29 CHEMICAL-SHIFTS IN ZEOLITES

被引：2

作者：

MALKIN, VG

ZHIDOMIROV, GM

机构：

[1] Institute of Catalysis, Siberian Branch, the USSR Academy of Sciences, Novosibirsk

来源：

ZEOLITES | 1990年 / 10卷 / 03期

关键词：

chemical shift; INDO; N.m.r; quantum chemistry; zeolites;

D O I：

10.1016/0144-2449(90)90048-V

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 INDO-CS method for the calculation of chemical shift tensors σ is applied to a number of big-sized clusters simulating structure units of zeolites. The 29Si chemical shift dependence on the number of aluminum atoms occupying the tetrahedral sites around silicon and the RSiO and θ = ∠SiOTi (where T = Si or Al and i refers to the four nearest atoms) is discussed. © 1990.

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页码：207 / 209

页数：3

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