Quantum chemical investigation of new model bent-shaped bis-azomethines for nonlinear optics applications

Abstract

Quantum-chemical calculations of the E,E-, E,Z- and Z,Z-isomers structure of model bis-azomethines by the semiempirical PM3 method and the time-dependent theory of the density functional (DFT) are performed. It is shown that a completely satisfactory agreement between the theory and experiment is achieved using the B3LYP/cc-pVDZ calculation level and the INDO/S method for calculating the absorption spectra of the new bis-azomethines. The values of polarizability, first and second hyperpolarizability of model compounds are calculated. The used approach allows to make the screening of the most promising bis-azomethines for nonlinear optics applications.