Journal
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
Volume 79, Issue 12, Pages 2792-2806Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S107036320912038X
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Funding
- Russian Foundation for Basic Rresearch [07-03-00223]
- President of Russian Federation [NLS 4849.2006.3]
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An overview of quantum-chemical methods of studying the spin-forbidden reactions is presented. It was shown that HF and MP2 methods overestimate stabilization of the high-spin states whereas DFT methods with the use of LSDA and CGA functionals underestimate these states. Hybrid exchange-correlation density functionals B3P86 and B3LYP give the best agreement with the experimental data. The intramolecular spin-forbidden rearrangement of bis-chelate Ni(II) and Co(II) complexes was studied using the B3LYP/6-311++G (d,p) method.
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