A COMPARISON OF THE IGLO AND LORG METHODS FOR THE CALCULATION OF NUCLEAR MAGNETIC SHIELDINGS

被引：47

作者：

FACELLI, JC

GRANT, DM

BOUMAN, TD

HANSEN, AE

机构：

[1] SO ILLINOIS UNIV,DEPT CHEM,EDWARDSVILLE,IL 62026

[2] HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN O,DENMARK

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 01期

关键词：

D O I：

10.1002/jcc.540110104

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The individual gauge for localized orbitals (IGLO) and localized orbital/local origin (LORG) methods for the calculation of chemical shieldings are compared from their theoretical and computational viewpoints. A detailed analysis of the fluorine α‐substituent effect in a series of fluoromethanes is given in terms of the IGLO and LORG bond contributions. The performance of both methods is discussed for molecular systems of fairly different sizes. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：32 / 44

页数：13

共 33 条

[1]

BINKLEY JS, 1982, GAUSSIAN CARNEGIE ME, V82

[2] ITERATIVE LORG CALCULATIONS OF NUCLEAR MAGNETIC SHIELDINGS - C-13 SHIELDING TENSORS IN 2-NORBORNENONE [J].