Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions.

ABSTRACT: The electronic structure relevant to low spin (LS)↔high spin (HS) transitions in Fe(II) coordination compounds with a FeN₆ core are studied. The selected [Fe(tz)₆]²⁺ (1) (tz = 1H-tetrazole), [Fe(bipy)₃]²⁺ (2) (bipy = 2,2'-bipyridine), and [Fe(terpy)₂]²⁺ (3) (terpy = 2,2':6',2″-terpyridine) complexes have been actively studied experimentally, and with their respective mono-, bi-, and tridentate ligands, they constitute a comprehensive set for theoretical case studies. The methods in this work include density functional theory (DFT), time-dependent DFT (TD-DFT), and multiconfigurational second order perturbation theory (CASPT2). We determine the structural parameters as well as the energy splitt

SUBMITTER: Papai M 

PROVIDER: S-EPMC4358629 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature