Journal
RSC ADVANCES
Volume 4, Issue 61, Pages 32504-32529Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra04921g
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In this review the recent progress in the application of DFT/TDDFT to copper coordination compounds is highlighted. Selected most recent applications that best illustrate the promise of DFT in the following active areas of copper coordination chemistry: (i) mechanistic studies of copper-catalyzed reactions, (ii) investigating the nature of bonding in copper coordination compounds, (iii) the bioactivity and biochemistry of copper coordination compounds and (iv) the photophysics (absorption and emission spectra) of copper coordination compounds, are reviewed. This review is intended to be of interest to both experimentalists and theorists in the expanded field of copper coordination chemistry.
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