Title: Electronic Structure and Spin State Energetics of Selected {FeNO}7 Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study
Authors: Radon, Mariusz ×
Broclawik, Ewa
Pierloot, Kristine #
Issue Date: Jan-2010
Publisher: American Chemical Society
Series Title: Journal of Physical Chemistry B vol:114 issue:3 pages:1518-1528
Abstract: The multiconfigurational CASSCF/CASPT2 approach, along with various functionals of Density Functional Theory, is applied to selected iron(II)--nitrosyl {FeNO}^7 complexes, both with heme and non-heme groups. The energetics of the lowest doublet and quartet spin states at the correlated ab initio (CASPT2) level is presented for the first time. Comparison of the CASSCF and (unrestricted) DFT spin densities indicates that the non-hybrid functionals yield the spin densities most closely to the ab initio ones. The analysis of the multiconfigurational CASSCF wave function in terms of the localized active orbitals allows to resolve the nature of Fe--NO bonding as a~mixture of Fe(II)--NO(0) and Fe(III)--NO(-) resonance structures (in comparable contributions) for both spin states and different ligands.
ISSN: 1520-6106
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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