Photochemistry and photophysics of transition metal complexes: Quantum chemistry

•Interpretation and accuracy of electronic absorption spectra.•Long-range charge-transfer excited states and spin–orbit effects.•Photo-induced isomerization and ultra-fast intersystem crossing processes in rhenium (I) α-diimine complexes.•Environment effects on the absorption spectroscopy and photophysics of ruthenium (II) polypyridyl complexes used as DNA intercalators.

Methodological aspects are highlighted in connection to three important theoretical issues in the field of transition metal complexes photochemistry and photophysics: (i) accuracy of electronic absorption spectra calculation and their interpretation; (ii) photo-induced isomerization and ultra-fast intersystem crossing processes in rhenium (I) α-diimine complexes; (iii) environment effects on absorption spectroscopy and photophysics of ruthenium (II) polypyridyl complexes. The results of recent applications provide an illustration of the role of spin–orbit coupling and environment effects in the photochemistry and photophysics of transition metal complexes and point to the limits of the methods for specific problems, such as accuracy, long-range charge-transfer excited states and biological environment modeling.

Graphical abstractThe results of recent applications provide an illustration of the role of spin–orbit coupling and environment effects in the photochemistry and photophysics of transition metal complexes and point to the limits of the methods for specific problems, such as accuracy, long-range charge-transfer excited states and biological environment modeling.Figure optionsDownload full-size imageDownload high-quality image (88 K)Download as PowerPoint slide