Local density functional theory analysis of the structures and energies of the isomers of low-spin [Ni(cyclam)](2+)

被引：48

作者：

Adam, KR

Atkinson, IM

Lindoy, LF

机构：

[1] UNIV SYDNEY, SCH CHEM, SYDNEY, NSW 2006, AUSTRALIA

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

来源：

INORGANIC CHEMISTRY | 1997年 / 36卷 / 03期

关键词：

D O I：

10.1021/ic960864e

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory calculations using the SVWN5 functional and the 6-311G* basis sets have been found to successfully model the geometries of the trans-I to trans-V configurational isomers of low-spin [Ni-(cyclam)](2+). The relative energies of the (gas-phase) isomers is similar to that determined by simple molecular mechanics investigations.

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页码：480 / +

页数：1

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