Fig. 5: Energy profiles for thermal rotation and inversion of AzPy and AzPyH+.
From: A cautionary tale of basic azo photoswitching in dichloromethane finally explained
a Energy profiles for dihedral rotation and inversion pathways of AzPy calculated with SF-TDDFT at the BH&HLYP-D3(BJ)/def2-QZVPP level. Energies are reported in kJ mol-1 relative to the AzPy cis isomer (\({E}_{{cis}}=-588.6847942\) Hartree) calculated identically with SF-TDDFT. b Energy profiles for dihedral rotation and inversion pathways of AzPyH+ calculated with SF-TDDFT at the BH&HLYP-D3(BJ)/def2-QZVPP level. For rotation on S0, internal CNN angles were additionally constrained to the average of cis and trans geometries (\({\angle {{{\rm{CNN}}}}}_{{{{\rm{pyr}}}}}=121.0^{\circ}\), \({\angle {{{\rm{CNN}}}}}_{{{{\rm{ph}}}}}=119.9^{\circ}\)) to enforce rotation. Energies are reported in kJ molā1 relative to the AzPyH+ cis isomer (\({E}_{{cis}}=-589.0642227\) Hartree) calculated identically with SF-TDDFT.
