Scheme 1. (a) Obtained Characteristic BP Coordinates at Franck–Condon (CASSCF(12,11)/ANO-S-VDZP level of theory) and (b) Possible Photochemical Mechanisms Involving BP, Including Photon Absorption (hνabs), Fluorescence (hνfluo), and Phosphorescence (hνph) from the Respective PES Minima (min).
The C=O distance (dCO) and improper dihedrals that measure the angle between phenyl planes (Φplan: C2–C1–C1′–C2′) and carbonyl carbon pyramidalization (θpyr: C=O–C1–C1′). Their evolution in time is shown in the Supporting Information.
The energy values are taken from the literature and correspond to the CASPT2(12,11)/ANO-L-VDZP//CASSCF(12,11)/ANO-L-VDZP level of theory.21 The electronic nature of the states is specified. CI: conical intersection; ISC: intersystem crossing.