Ab initio CHF-GIAO C-13 nuclear shielding calculations on carbohydrates

被引：0

作者：

Wilson, PJ ^{[1
]}

Durran, DM ^{[1
]}

Howlin, BJ ^{[1
]}

Webb, GA ^{[1
]}

机构：

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

来源：

ELECTRONIC JOURNAL OF THEORETICAL CHEMISTRY | 1996年 / 1卷

关键词：

ab initio; basis sets; C-13 chemical shifts; carbohydrates;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The effect of basis set quality and glycosidic conformation on the calculated chemical shieldings of the C-1 and C-4 glycosidic carbon atoms of some naturally and commercially important model beta-(1 --> 4), alpha-(1 --> 4) and alpha-(1 --> 3) Linkage systems have been investigated using ab initio molecular orbital coupled Hartree-Fock gauge included atomic orbital (CHF-GIAO) methods, The STO-3G, 3-21G, 4-31G and 6-31G** basis sets have been tested in our calculations.

引用

页码：18 / 25

页数：8

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