Consideration of spin states in determining the structure and decomposition of the transition metal pentazoles FeClN5, Fe(N5)2, Fe(H2O)4ClN5, and Fe(NH3)4ClN5

被引：12

作者：

Burke, LA ^{[1
]}

Fazen, PJ

机构：

[1] Rutgers State Univ, Dept Chem, Camden, NJ 08102 USA

[2] Villanova Univ, Dept Chem, Villanova, PA 19085 USA

来源：

CHEMICAL COMMUNICATIONS | 2004年 / 09期

关键词：

D O I：

10.1039/b315812h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Optimised geometries and energies have been calculated for the unidentate, bidentate, and ferrocene-like structures of Fe(II) pentazoles of the form MN5 and M'(N-5)(2), (M = FeCl,M' = Fe) using the UB3LYP DFT method with basis sets up to 6-311+G(3df) in order to study the effect of an unfilled d shell on the stability of the singlet, triplet, and quintet states; the ground state is a quintet and the quintet has a lower barrier to decomposition than the singlet.

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页码：1082 / 1083

页数：2

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