title: 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.
abstract: Optimised geometries and energies have been calculated for the unidentate, bidentate, and ferrocene-like structures of Fe(II) pentazoles of the form MN(5) 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.
authors.affiliation: Department of Chemistry, Rutgers the State University of New Jersey, Camden, NJ 08102, USA.
authors.forename: Luke A
authors.initials: LA
authors.lastname: Burke
authors.forename: Paul J
authors.initials: PJ
authors.lastname: Fazen