Conical Intersections Leading to Chemical Reactions in the Gas and Liquid Phases

Figure 2

The calculated potential energy surface CPDHP in the gas phase and some solvents in the vicinity of the conical intersection. The positions of the ground state (planar) and two transition states (perpendicular) both having symmetry are marked in the figure along with that of the CoIn. The approximate trajectories of the two possible thermal reactions are schematically indicated by the dashed curves. In the more polar solvents (MTHF and MeCN) the BR structure lies on S ₁; there is no biradical transition state and the CoIn vanishes [53].