Spin state relaxation of iron complexes: The case for OPBE and S12g
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 statesSource:
Journal of the Serbian Chemical Society, 2015, 80, 11, 1399-Publisher:
- Serbian Chemical Soc, Belgrade
Funding / 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
Collections
Institution/Community
IHTMTY - JOUR AU - Gruden, Maja AU - Stepanović, Stepan AU - Swart, Marcel PY - 2015 UR - https://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", 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. in 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. in Journal of the Serbian Chemical Society. 2015;80(11):1399. doi:10.2298/JSC150611068G .
Gruden, Maja, Stepanović, Stepan, Swart, Marcel, "Spin state relaxation of iron complexes: The case for OPBE and S12g" in Journal of the Serbian Chemical Society, 80, no. 11 (2015):1399, https://doi.org/10.2298/JSC150611068G . .