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a) The most plausible interconversion pathway of EH3 calculated at the B3LYP‐D3(BJ)/def2‐SVP (solvent CH2Cl2, PCM model) level. The relative Gibbs free energies of the stationary points are given in kJ mol−1. b) DFT‐optimized structures of EH2 and EH3 and the spatial arrangement of the electric (μ, red) and magnetic (m, blue) dipole moments in the S1 excited state at the TD‐M06‐2X/def2‐SVP level.
