Photochemistry and photophysics of transition metal complexes: Quantum chemistry

摘要

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 spec-troscopy 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.