期刊
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY
卷 80, 期 11, 页码 1399-+出版社
SERBIAN CHEMICAL SOC
DOI: 10.2298/JSC150611068G
关键词
density functional theory; Fe(II) and Fe(III) coordination compounds; validation study; spin states
资金
- Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
- Ministerio de Economia y Competitividad (MINECO) [CTQ2014-59212/BQU]
- DIUE of the Generalitat de Catalunya [2014SGR1202]
- DIUE of the Generalitat de Catalunya (Xarxa de Referencia en Quimica Teorica i Computacional)
- MICINN
- FEDER (European Fund for Regional Development) [UNGI10-4E-801]
- Serbian Ministry of Education, Science and Technological Development [172035]
- ICREA Funding Source: Custom
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.
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