Density Functional Study of two Heterodiazocine Molecular Photoswitches

We utilize DFT functionals (B3LYP and CAM-B3LYP) for obtaining the equilibrium geometries, vibrational frequencies and optical properties of two heterodiazocine molecular photoswitches. We also investigate the solvent effects on the geometry and stability of the molecular isomers. The results show that the compact Z isomers are more stable than the elongated E configuration. The solvent corrected energies do not differ significantly from the uncorrected values. The long range corrected CAM-B3LYP functional is more suitable than the B3LYP to reproduce the experimental UV spectra.