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Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations
- 1.0326514 - ÚOCHB 2010 RIV US eng J - Journal Article
Vancoillie, S. - Rulíšek, Lubomír - Neese, F. - Pierloot, K.
Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations.
Journal of Physical Chemistry A. Roč. 113, č. 21 (2009), s. 6149-6157. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : multireference calculations * magnetic properties * spin triads * electronic structure
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.899, year: 2009
The structural, electronic and magnetic properties of two different models of the heterospin polymer chain complexes of Cu2+ hexafluoroacetylacetonate with two pyrazole-substituted nitronyl nitroxides Cu(hfac)2LR have been studied by means of multiconfigurational perturbation theory based on a CASSCF (complete active space self-consistent field) wave function, i.e. the CASPT2 method.
Permanent Link: http://hdl.handle.net/11104/0005270
Number of the records: 1