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Theoretical insights into the visible near‐infrared absorption spectra of Bis(hexafluoroacetylacetonate) copper(II) in pyridine
Author(s) -
de Almeida K. J.,
Ramalho T. C.,
Alves M. C.,
Vahtras O.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23273
Subject(s) - chemistry , copper , pyridine , molecule , density functional theory , absorption spectroscopy , absorption (acoustics) , solvent , photochemistry , crystallography , computational chemistry , materials science , organic chemistry , physics , quantum mechanics , composite material
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 3d–3d 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. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011