A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron( <scp>ii</scp> ) complexes with single-molecule magnet behavior

Atanasov, Mihail; M. Zadrozny, Joseph; R. Long, Jeffrey; Neese, Frank

doi:10.1039/c2sc21394j

Public

A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron( ii ) complexes with single-molecule magnet behavior

Published in Chemical Science • Oct 25, 2012

Authors:

Mihail Atanasov

Joseph M. Zadrozny

Jeffrey R. Long

Abstract

The electronic structure and magnetic anisotropy of six complexes of high-spin FeII with linear FeX2 (X = C, N, O) cores, Fe[N(SiMe3)(Dipp)]2 (1), Fe[C(SiMe3)3]2 (2), Fe[N(H)Ar′]2 (3), Fe[N(H)Ar*]2 (4), Fe[O(Ar′)]2 (5), and Fe[N(t-Bu)2]2 (7) [Dipp = C6H3-2,6-Pri2; Ar′ = C6H3-2,6-(C6H3-2,6-Pri2)2; Ar...

Subject

Chemistry

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