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Theoretical insights into the visible near-infrared absorption spectra of Bis(hexafluoroacetylacetonate) copper(II) in pyridine
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-9123-8174
2012 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 112, no 13, 2571-2577 p.Article in journal (Refereed) Published
Abstract [en]

The density functional theory calculations were performed to investigate the specific solvent effects on the optical absorption spectrum of copper(II) hexafluoroacetylacetonate complex in pyridine. The effects of single and double coordination of pyridine molecules at axial position of bis(hexafluoroacetylacetonate) copper(II) indicate that both positions and intensities of 3d3d electronic transitions are strongly dependent on the coordination environment around the copper(II) complex. The results indicate that the nature of the electron-acceptor atoms in the equatorial ligands plays an important role in the number of solvent molecules in the first solvation shell of copper(II) acac systems.

Place, publisher, year, edition, pages
2012. Vol. 112, no 13, 2571-2577 p.
Keyword [en]
DFT, optical transitions, copper(II), spectroscopy
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-97989DOI: 10.1002/qua.23273ISI: 000304391200004Scopus ID: 2-s2.0-84861574341OAI: oai:DiVA.org:kth-97989DiVA: diva2:535046
Funder
Swedish eā€Science Research Center
Note

QC 20120619

Available from: 2012-06-19 Created: 2012-06-18 Last updated: 2017-12-07Bibliographically approved

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Vahtras, Olav

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