MM2 force field parameterisation, modelling and structure prediction of salen-type monomeric and hydrogen-bonded dimeric manganese complexes.

被引：15

作者：

Beagley, B ^{[1
]}

Edge, NC ^{[1
]}

Jaiboon, N ^{[1
]}

James, JJ ^{[1
]}

McAuliffe, CA ^{[1
]}

Thorp, MS ^{[1
]}

Watkinson, M ^{[1
]}

Whiting, A ^{[1
]}

Wright, DC ^{[1
]}

机构：

[1] UMIST, DEPT CHEM, MANCHESTER M60 1QD, LANCS, ENGLAND

来源：

TETRAHEDRON | 1996年 / 52卷 / 30期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/0040-4020(96)00554-6

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

An X-ray crystallographic study on the product of the coupling reaction of 2 and 3, revealed suprisingly that the product was cis-dialdehyde 5, rather than trans-dialdehyde 4. Dialdehyde 5 was employed in the synthesis of a new bis-manganese water-splitting complex, originally formulated as the hydrated derivative of 1. However, the structure of the manganese complex derived from 5 should be revised to the hydrated complex of 7. A molecular mechanics force field was developed and employed to model both the originally proposed bis-manganese complex 1 and the revised structure 7. Related manganese complexes were also modelled with reasonable accuracy compared to their X-ray crystal structures. Copyright (C) 1996 Elsevier Science Ltd

引用

页码：10193 / 10204

页数：12

共 47 条

[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].