Evaluation of the semiempirical PM3(tm) method for modeling high- and low-spin nickel(II) complexes of an extended series of tetraaza macrocycles

被引：22

作者：

Adam, KR ^{[1
]}

Atkinson, IM ^{[1
]}

Lindoy, LF ^{[1
]}

机构：

[1] JAMES COOK UNIV N QUEENSLAND,SCH MOL SCI,TOWNSVILLE,QLD 4811,AUSTRALIA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1996年 / 384卷 / 2-3期

关键词：

macrocycle; molecular mechanics; nickel(II); PM3; semiempirical;

D O I：

10.1016/S0022-2860(96)09344-1

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：

The semiempirical PM3(tm) program, employing the recently released parametrization for high- and low-spin nickel(II), has been evaluated for modeling the structures of both high- and low-spin nickel(II) complexes of an extended series of tetraaza macrocyclic ligands. The results obtained were compared with those available from our previous parallel studies using the molecular mechanics procedure based on an extended MM2 force field. In general terms, the semiempirical method was found to be clearly less effective, using the available parametrization, than the molecular mechanics studies for modeling the structures of the above categories of nickel complexes.

引用

页码：183 / 190

页数：8

共 57 条

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