COMPLEXES BETWEEN FORMALDEHYDE AND TITANIUM TETRACHLORIDE - AN ABINITIO STUDY

被引：31

作者：

BRANCHADELL, V

OLIVA, A

机构：

[1] Departament de Química, Universitat Autōnoma de Barcelona

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 11期

关键词：

D O I：

10.1021/ja00037a049

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The complexes of titanium tetrachloride with one or two molecules of formaldehyde have been studied with ab initio SCF-MO methods. Several structures of the H2CO-TiCl4, (H2CO)2-TiCl4, and (H2CO-TiCl4)2 complexes have been considered, and the rearrangements between them have been discussed. The interaction between formaldehyde and TiC4 has been analyzed in terms of molecular orbital interactions, and the effects produced by complex formation have been rationalized.

引用

页码：4357 / 4364

页数：8

共 62 条

[11]

DUNNING TH, 1977, METHODS ELECTRONIC S, pCH1

[12]

FRISCH MJ, 1984, GAUSSIAN 86

[13] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .22. SMALL SPLIT-VALENCE BASIS-SETS FOR 2ND-ROW ELEMENTS [J].