Rhenium(I) carbonyl-diimine photosensitizers are extensively used in a wide variety of chemical and biological functions (1). On the basis of advanced spectroscopic studies, time-resolved measurements allow to follow the excited state decay that governs their photo-physical and photo-chemical properties (2). However, the interpretation can be difficult due to the complexity of the system in terms of several excited states and decay pathways involved. In this context, non-adiabatic quantum dynamics simulations provide a valuable tool to understand and ultimately control the mechanism of the ultrafast excited state dynamics of these systems. In this seminar, I will present a study of the ultrafast luminescent decay of [Re(CO)3(phen)(im)]+ (phen : phenantroline, im : imidazole) based on electronic structure data (3,4) and wave-packet propagations (5). A carefully analysis of the results elucidates the main features that drive the ultrafast intersystem crossing (ISC) and the long-lived luminescence.
References
(1) R. A. Kirgan et al Top. Curr. Chem. 2017, 281, 45-100.
(2) A. El Nahhas et al Inorg. Chem. 2011, 50, 2932−2943.
(3) M. Fumanal, C. Daniel, J. Comput. Chem. 2016, 37, 2454−2466.
(4) M. Fumanal, C. Daniel, J. Phys. Chem. A 2016, 120, 6934−6943.
(5) M. Fumanal, E. Gindensperger, C. Daniel, J. Chem. Theory Comput. 2017, 13 1293-1306.