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

Gruden, Maja; Stepanović, Stepan; Swart, Marcel

doi:10.2298/JSC150611068G

2015

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Gruden, Maja

Stepanović, Stepan

Swart, Marcel

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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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	11
	12

TY  - JOUR
AU  - Gruden, Maja
AU  - Stepanović, Stepan
AU  - Swart, Marcel
PY  - 2015
UR  - http://cer.ihtm.bg.ac.rs/handle/123456789/1797
AB  - 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.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Spin state relaxation of iron complexes: The case for OPBE and S12g
VL  - 80
IS  - 11
SP  - 1399
DO  - 10.2298/JSC150611068G
ER  -

@article{
author = "Gruden, Maja and Stepanović, Stepan and Swart, Marcel",
year = "2015",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/1797",
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.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Spin state relaxation of iron complexes: The case for OPBE and S12g",
volume = "80",
number = "11",
pages = "1399",
doi = "10.2298/JSC150611068G"
}

Gruden, M., Stepanović, S.,& Swart, M. (2015). Spin state relaxation of iron complexes: The case for OPBE and S12g.
Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(11), 1399.
https://doi.org/10.2298/JSC150611068G

Gruden M, Stepanović S, Swart M. Spin state relaxation of iron complexes: The case for OPBE and S12g. Journal of the Serbian Chemical Society. 2015;80(11):1399

Gruden Maja, Stepanović Stepan, Swart Marcel, "Spin state relaxation of iron complexes: The case for OPBE and S12g" Journal of the Serbian Chemical Society, 80, no. 11 (2015):1399,
https://doi.org/10.2298/JSC150611068G .