Issue 9, 2004
From the journal:

Chemical Communications

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†

Luke A. Burke*a  and  Paul J. Fazenb  

* Corresponding authors

a Department of Chemistry, Rutgers the State University of New Jersey, Camden, NJ 08102, USA

b Department of Chemistry, Villanova University, Villanova, PA 19085, USA

Abstract

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′(N5)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.

Graphical abstract: 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

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Article information

DOI
https://doi.org/10.1039/B315812H
Article type
Communication
Submitted
04 Dec 2003
Accepted
13 Feb 2004
First published
02 Apr 2004

Chem. Commun., 2004, 1082-1083

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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

L. A. Burke and P. J. Fazen, Chem. Commun., 2004, 1082 DOI: 10.1039/B315812H

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