Modelling the visible absorption spectra of copper(II) acetylacetonate by density functional theory
2010 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 492, no 1-3, 14-18 p.Article in journal (Refereed) Published
Spin restricted open-shell Density Functional Theory calculations have been carried out by means of linear response theory to investigate the visible absorption spectrum of copper(II) acetylacetonate complex, Cu(acac)(2). The 3d -> 3d transition energies and the influence of molecular structure and non-coordinating solvent on the spectra have been investigated. The obtained four 3d -> 3d transition energies accord well with the experimental data in the crystal phase. The presented results indicate that the experimentally observed four band structure of Cu(acac)(2) is of molecular nature, and not caused by factor-group splitting in the crystal environment as previously suggested.
Place, publisher, year, edition, pages
2010. Vol. 492, no 1-3, 14-18 p.
ELECTRONIC ABSORPTION; RESONANCE RAMAN; BASIS-SET; COMPLEXES; PROTEIN; EXCHANGE; PLANAR
IdentifiersURN: urn:nbn:se:kth:diva-8425DOI: 10.1016/j.cplett.2010.04.022ISI: 000277717300003ScopusID: 2-s2.0-77953291481OAI: oai:DiVA.org:kth-8425DiVA: diva2:13740
QC 20100714. Uppdaterad från manuskript till artikel (20100714).2008-05-122008-05-122011-01-04Bibliographically approved