THEORETICAL-STUDY ON METAL NMR CHEMICAL-SHIFTS - TITANIUM COMPLEXES

被引：17
|
作者：
NAKATSUJI, H
NAKAO, T
机构：
[1] Division of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 167卷 / 06期
关键词：
D O I：
10.1016/0009-2614(90)85471-N
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：
47,49Ti chemical shifts for several titanium (IV) compounds have been studied theoretically by an ab initio molecular orbital method. The complexes studied here are TiF4, TiF62-, TiCl4, TiCl62-, TiBr4 and Ti(OMe)4 (Me: methyl group). The calculated values of the titanium chemical shifts compare well with the experimental values. The "inverse" halogen dependence is shown. The d-contribution is predominant for the chemical shifts, because of the partly filled nature of the d-subshell of the titanium atom. © 1990.
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页码：571 / 574
页数：4
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