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Spin states of (bio)inorganic systems: successes and pitfalls

The calculation of spin-state splittings of transition-metal complexes is known to be very sensitive to the level of theory and the quality of the basis set. The performance of density functionals is in general understood, with older pure functionals overstabilizing low spin states, and HartreeFock and hybrid functionals doing the same for the high spin states. More recent functionals (OLYP/OPBE, TPSSh, SSB-D, M06-L) seem to improve on these, but there are still some systems that prove difficult. This Perspective describes some of the recent successes and pitfalls in the description of spin states and treats both methodology and applications such as metal-oxo complexes, exchange-enhanced reactivity, spin-state catalysis, and spin-crossover compounds

Contract grant sponsor: Ministerio de Ciencia e Innovacion (MICINN); contract grant number: CTQ2011-25086/BQU. Contract grant sponsor: DIUE of the Generalitat de Catalunya; contract grant number: 2009SGR528. Contract grant sponsor: MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development); contract grant number: UNGI08-4E-003

© International Journal of Quantum Chemistry, 2013, vol. 113, núm. 1, p. 2-7

Wiley

Author: Swart, Marcel
Date: 2013
Abstract: The calculation of spin-state splittings of transition-metal complexes is known to be very sensitive to the level of theory and the quality of the basis set. The performance of density functionals is in general understood, with older pure functionals overstabilizing low spin states, and HartreeFock and hybrid functionals doing the same for the high spin states. More recent functionals (OLYP/OPBE, TPSSh, SSB-D, M06-L) seem to improve on these, but there are still some systems that prove difficult. This Perspective describes some of the recent successes and pitfalls in the description of spin states and treats both methodology and applications such as metal-oxo complexes, exchange-enhanced reactivity, spin-state catalysis, and spin-crossover compounds
Contract grant sponsor: Ministerio de Ciencia e Innovacion (MICINN); contract grant number: CTQ2011-25086/BQU. Contract grant sponsor: DIUE of the Generalitat de Catalunya; contract grant number: 2009SGR528. Contract grant sponsor: MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development); contract grant number: UNGI08-4E-003
Format: application/pdf
ISSN: 0020-7608 (versió paper)
1097-461X (versió electrònica)
Document access: http://hdl.handle.net/10256/11437
Language: eng
Publisher: Wiley
Collection: MICINN/PN 2012-2014/CTQ2011-25086
AGAUR/2009-2014/2009 SGR-528
Reproducció digital del document publicat a: http://dx.doi.org/10.1002/qua.24255
Articles publicats (D-Q)
Is part of: © International Journal of Quantum Chemistry, 2013, vol. 113, núm. 1, p. 2-7
Rights: Tots els drets reservats
Subject: Funcional de densitat, Teoria del
Density functionals
Catàlisi
Catalysis
Enzims
Enzymes
Reactivitat (Química)
Reactivity (Chemistry)
Complexos metàl·lics de transició
Transition metal complexes
Title: Spin states of (bio)inorganic systems: successes and pitfalls
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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