Dispersion-Corrected Density Functional Study of two Acylhydrazone Molecular Photoswitches

: We assess quantum chemical calculations, mostly based on density functional theory, on acylhydrazones, in ground and excited states. The solvent effects on the geometry and stability of the molecular isomers have been investigated. We find that the Z isomers are more stable than the E configuration both in vacuum and solvent. The long range corrected CAM-B3LYP functional is more suitable than the B3LYP to reproduce the experimental UV spectra.