AB-INITIO C-13 NUCLEAR SHIELDING CALCULATIONS FOR SOME SOLID AMINO-ACIDS USING THE GIAO PROCEDURE

被引：14

作者：

HE, Y

WU, DH

SHEN, LF

LI, BW

WEBB, GA

机构：

[1] CHINESE ACAD SCI,WUHAN INST PHYS,MAGNET RESONANCE & ATOM & MOLEC PHYS LAB,WUHAN 430071,PEOPLES R CHINA

[2] UNIV SURREY,DEPT CHEM,GUILDFORD GU2 5XH,SURREY,ENGLAND

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 1995年 / 33卷 / 09期

关键词：

AB INITIO GIAO-CHF; C-13 NUCLEAR SHIELDING; AMINO ACIDS;

D O I：

10.1002/mrc.1260330902

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The results of ab initio GIAO-CHF C-13 nuclear shielding calculations for some solid amino acids, performed with the 6-311G** and a locally dense basis set are reported. Comparison of the present calculation with the observed shieldings shows an RMS error of 6.6 ppm. Shieldings of the carbon nuclei which are multiply bonded are strongly influenced by electron correlation effects, Experimental molecular geometries used in these calculations were taken from crystal structures of amino acids.

引用

页码：701 / 704

页数：4

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