AM1 treatment of some [22](1,4)-cyclophane-fused tetraazaporphyrins

被引:7
作者
Türker, L [1 ]
机构
[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 530卷 / 1-2期
关键词
porphyrins; metalloporphyrins; tetraazaporphyrins; cyclophanes; AM1; treatment;
D O I
10.1016/S0166-1280(00)00318-3
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
AM1-type semiempirical molecular orbital calculations at the level of RHF approach have bean performed on certain [2(2)](1,4)-cyclophane-fused tetraazaporphyrins having Be+2, Si+2, Si+4, Ge+2, Ge+4 and Zn+2 as the central ions. The geometries, stabilities and the frontier molecular orbital energies were discussed. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:119 / 124
页数:6
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