期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 18, 页码 6631-6639出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp43735j
关键词
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资金
- HPC-Europa2 Transnational Access program of the European Union
- Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086/BQU]
- DIUE of the Generalitat de Catalunya [2009SGR528]
- Serbian Ministry of Science [172035]
- MICINN (Ministry of Science and Innovation, Spain)
- FEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
- ICREA Funding Source: Custom
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
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