Computational studies of third-order nonlinear optical properties of pyridine derivative 2-aminopyridinium p-toluenesulphonate crystal

Abstract

We have reported a theoretical investigation on nonlinear optical behaviour, electronic and optical properties and other molecular properties of the organic nonlinear optical crystal 2-aminopyridinium p-toluenesulphonate (APPTS). The computation has been done using density functional theory (DFT) method employing 6-31G(d) basis set and Becke’s three-parameter hybrid functional (B3LYP). Calculated values of static hyperpolarizability confirm the good nonlinear behaviour of the molecule. Electronic behaviour and global reactivity descriptor parameters are calculated and analysed using HOMO–LUMO analysis. Energy band gap and simulated UV–visible spectrum show good agreement with experimental results. Other important molecular properties like rotational constant, zero-point vibrational energy, total energy at room temperature and pressure have also been calculated in the ground state.