ABINITIO CALCULATIONS OF THE OXYGEN ATOM NMR SHIELDING IN THE CARBONYL GROUP

被引：34

作者：

BARSZCZEWICZ, A ^{[1
]}

JASZUNSKI, M ^{[1
]}

JACKOWSKI, K ^{[1
]}

机构：

[1] UNIV WARSAW,DEPT CHEM,MOLEC SPECT LAB,PL-02093 WARSAW,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 203卷 / 04期

关键词：

D O I：

10.1016/0009-2614(93)85589-G

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 gauge-independent atomic orbital (GIAO) approach is used within the coupled Hartree-Fock (CHF) approximation to compute the oxygen NMR shielding constant in the carbonyl group for a series of molecules. We apply a correction to account for the correlation effects which is based on the comparison with the experimental results for a few molecules. Our final results enable us to predict the oxygen shielding or interpret the results of the experiment, in particular when the experimental data for the gas phase are not known.

引用

页码：404 / 408

页数：5

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