Figure 11. Intrinsic reaction coordinate (IRC) curve of TS3 and energy level diagram of elementary reaction 3.
From the structure, it can be seen that H(30) of 3a’ rotated. As shown in Figure 13, the dihedral angle C(8)–C(7)–O(14)–H(30) was flexibly scanned in 360 steps with a step length of 1°. Configuration 3a0 of the product has the lowest energy and was further optimized to obtain the final product, 3a . The geometries of the stationary points are shown in Figure 12.