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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
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SYSNO ASEP 0326514 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations Author(s) Vancoillie, S. (BE)
Rulíšek, Lubomír (UOCHB-X) RID, ORCID
Neese, F. (DE)
Pierloot, K. (BE)Number of authors 4 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 113, č. 21 (2009), s. 6149-6157Number of pages 9 s. Language eng - English Country US - United States Keywords multireference calculations ; magnetic properties ; spin triads ; electronic structure Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000266296500015 DOI 10.1021/jp900822v Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2010
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