The electronic rearrangement featuring the photochemically-induced 1,3-cis-butadiene is discussed within a bonding evolution theory (BET) perspective based on the topological analysis of the electron localization function and Thom's catastrophe theory. The process involves the vertical singlet-singlet excitation S0→S2, and the subsequent deactivation implying the S2/S1 and S1/S0 conical intersection regions. BET results reveal that the new CC bond is finally formed on the S0 surface, as also recently found in the photochemical addition of two ethylenes [Phys. Chem. Chem. Phys. 23, 20598, (2021)].
Áreas temáticas de ASJC Scopus
- Óptica y física atómica y molecular
- Química física y teórica