Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory

Shengfa Ye; Frank Neese

doi:10.1021/ic902365a

Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theory

Inorg Chem. 2010 Feb 1;49(3):772-4. doi: 10.1021/ic902365a.

Authors

Shengfa Ye¹, Frank Neese

Affiliation

¹ Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany.

PMID: 20050628
DOI: 10.1021/ic902365a

Abstract

The energies of different spin multiplicities of a range of iron complexes are computed using modern density functional theory (DFT) methods of the generalized gradient approximation (GGA; BP86 and OPBE), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid (B2PLYP) types. It is shown that so far only the double-hybrid density functional B2PLYP, in conjunction with large and flexible basis sets (def2-QZVPP), is able to provide qualitatively correct results of spin-state energetics for the investigated non-spin-crossover complexes. An energy difference of -6 to 0 kcal/mol is proposed to be indicative of spin-crossover behavior.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computer Simulation*
Ferric Compounds / chemistry*
Models, Chemical*

Substances

Ferric Compounds