Modelling the visible absorption spectra of copper(II) acetylacetonate by Density Functional Theory

• Published in: Chemical physics letters Vol. 492; no. 1; pp. 14 - 18
• Main Authors: de Almeida, K.J., Cesar, A., Rinkevicius, Z., Vahtras, O., Ågren, Hans
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 26-05-2010
• Subjects: Chemistry; Kemi; NATURAL SCIENCES; NATURVETENSKAP; PROTEIN; ELECTRONIC ABSORPTION; COMPLEXES; PLANAR; BASIS-SET; EXCHANGE; RESONANCE RAMAN
• ISSN: 0009-2614; 1873-4448; 1873-4448
• DOI: 10.1016/j.cplett.2010.04.022

Spin restricted open-shell Density Functional Theory calculations have been carried out to investigate the visible spectrum of copper(II) acetylacetonate complex.
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
3
d
→
3
d
transition energies and the influence of molecular structure and non-coordinating solvent on the spectra have been investigated. The obtained four
3
d
→
3
d
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.