Crystal structure optimization, Semi-empirical quantum chemical calculations and Non-linear optical property of a thiazolo [3, 2-a] pyrimidine derivative

Abstract

The crystal structure of the title molecule has been analyzed with the help of AM1 semi-empirical calculations to explain the crystal packing effect and the results were compared with earlier DFT analysis. The electric dipole moment (μ) and static first and second order hyperpolarizabilities (β and ϒ) have been computed using Time Dependent Hartree Fock (TDHF) method incorporated in MOPAC2009 program to inspect the microscopic non-linear optical behaviour of the title compound. This is in good agreement with the experimentally measured second harmonic generation efficiency of the compound which is 0.36 and 4.17 times to those of urea and KDP respectively, hence it suggests the non-linear optical behaviour of the material. The intramolecular charge transfer interactions result during the HOMO-LUMO transitions observed from the calculated energy values.