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The factors underlying the experimentally observed branching ratio (70:30) ofthe (1,3-cyclohexadiene) CHD$\rightarrow$HT (1,3,5-hexatriene) photochemicalring-opening reaction are investigated. The ring-opening reaction path isoptimized by a high-level multi-reference DFT method and the density along thepath is analyzed by the QTAIM and stress tensor methods. The performed densityanalysis suggests that, in both $S_{1}$ and $S_{0}$ electronic states, thereexists an attractive interaction between the ends of the fissile $\sigma$ -bondof CHD that steers the ring-opening reaction predominantly in the direction ofrestoration of the ring. It is suggested that opening of the ring and formationof the reaction product (HT) can only be achieved when there is a sufficientpersistent nuclear momentum in the direction of stretching of the fissile bond.As this orientation of the nuclear momentum vector can be expected to berelatively rare during the dynamics, this explains the observed low quantumyield of the ring-opening reaction.

Next-Generation Quantum Theory of Atoms in Molecules for the Ground and Excited State of the Ring-Opening of Cyclohexadiene (CHD)