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Spin state relaxation of iron complexes: The case for OPBE and S12g

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2015
1795.pdf (750.0Kb)
Authors
Gruden, Maja
Stepanović, Stepan
Swart, Marcel
Article (Published version)
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Abstract
The structures of nine iron complexes that show a diversity of experimentally observed spin ground states were optimized and analyzed using the Density Functional Theory (DFT). An extensive validation study of the new S12g functional was performed, with a discussion concerning the influence of the environment, geometry and its overall performance based on a comparison with the well-proven OPBE functional. The OPBE and S12g functionals gave the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well, it could be considered a reliable tool for studying the energetics of the spin state in complicated transition metal systems.
Keywords:
density functional theory / Fe(II) and Fe(III) coordination compounds / validation study / spin states
Source:
Journal of the Serbian Chemical Society, 2015, 80, 11, 1399-
Publisher:
  • Serbian Chemical Soc, Belgrade
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
  • DIUE of the Generalitat de Catalunya [2014SGR1202]
  • MICINN
  • Ministerio de Economia y Competitividad (MINECO) [CTQ2014-59212/BQU]
  • FEDER (European Fund for Regional Development) [UNGI10-4E-801]
  • ICREA
  • DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional)
  • Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]

DOI: 10.2298/JSC150611068G

ISSN: 0352-5139

WoS: 000366585800006

Scopus: 2-s2.0-84957549457
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1797
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