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
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