Investigation of the two-step spin crossover complex Fe[5-NO2-sal-(1,4,7,10)] using density functional theory

Thomas Guillon; Lionel Salmon; Gábor Molnár; Samir Zein; Serguei Borshch; Azzedine Bousseksou

doi:10.1021/jp071686l

Investigation of the two-step spin crossover complex Fe[5-NO2-sal-(1,4,7,10)] using density functional theory

J Phys Chem A. 2007 Aug 23;111(33):8223-8. doi: 10.1021/jp071686l. Epub 2007 Jun 14.

Authors

Thomas Guillon¹, Lionel Salmon, Gábor Molnár, Samir Zein, Serguei Borshch, Azzedine Bousseksou

Affiliation

¹ Laboratoire de Chimie de Coordination, UPR 8241 CNRS, 205 route de Narbonne, 31077 Toulouse Cedex, France.

PMID: 17567114
DOI: 10.1021/jp071686l

Abstract

A quantum chemical study of the Fe[5-NO2-sal-(1,4,7,10)] ((1,10-bis(5-nitrosalicylaldehyde)-1,4,7,10-tetra-ezdecane-O,O',N,N',N' ',N' '')iron(II)) molecule was performed using density functional theory (DFT). Starting from the different X-ray crystallographic structures, geometry optimizations have been performed. These calculations confirmed the conformational isomerism of this complex in each spin states of the molecule ((1)A(1g) and (5)T(2g)). Each employed DFT method (B3LYP, B3LYP*, BP86, HCTH407) reproduced correctly the structural differences between the two calculated conformers when compared to the experimental structures. Furthermore, electronic polarizabilities have been calculated in each spin state and for each conformer. These calculations revealed a higher polarizability in the singlet state in agreement with the measured higher dielectric constant in this state.