Line Plot from Scientific Research

Fate of the chiral conformer CHp-2 formed by ISC during the surface hopping trajectories dynamics of cyclohept-2-enone (CHp). Top: Gaussian-broadened distribution of geometries at the time point of the S1-T2surface hop, projected onto a vector capturing the essential motions along theent-OBF/OBF reaction coordinate (see Supporting Information). The two maxima correspond to the position of the S1T2crossing seam on either side. Bottom: Excited state energy landscape along an IDPP-MEP reaction coordinate from the FC geometry to either theOBForent-OBFT1minima. Adiabatic surfaces T1(red) and T2(yellow) are evaluated at the XMS-CASPT2 level of theory. The red shading of methylene groups (molecular inlay) highlights intramolecular repulsion between the reorganizing aliphatic methylene groups.

DOI