Spectroscopic investigations and quantum chemical computational study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol

In this work the electronic structure of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol has been characterized by the B3LYP/6-31G(d) level by using density functional theory. The experimental infrared and electronic absorption spectra have been obtained and compared with the theoretically obtained ones. Molecular electrostatic potential map has been evaluated; natural bond orbital and frontier molecular orbitals analysis have been performed from the optimized geometry. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model. The non-linear optical properties have been computed with the same level of theory. In addition, the changes of thermodynamic properties have been obtained in the range of 100–500 K.