MNDO/GIAO PERTURBATION THEORY OF NMR SHIELDING CONSTANTS

被引：0
|
作者：
吴伟雄
游效曾
戴安邦
机构：
[1] Nanjing University
[2] Shangbai Institute of Computer Technology
[3] Coordination Chemistry Institute
来源：
Science in China,SerB | 1988年 / Ser.B1988卷 / 09期
基金：
中国国家自然科学基金;
关键词：
13C NMR shielding constants; MNDO/GIAO method; theory of NMR shift;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
By virtue of gauge-invariant atomic orbitals （GIAO）, the basic approximations of MNDO method have been applied to the SCFMO theory of nuclear magnetic shielding constants. The derived equations are used to calculate NMR shielding constants. A simpler and more effective integration for 1-electron operators 1/r, L, and L/ris proposed. By proper selection of MNDO parameters and the 2-center approximation, a satisfactory agreement is obtained between the calculated and experimentalC shielding constants for a rèpresentative set of hydrocarbons.
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页码：1048 / 1061
页数：14
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