Quantum chemical computation by DFT application of NLO molecule 2-aminopyridinium p -toluenesulphonate

Abstract

In the present work, we have reported a theoretical study on molecular structure and vibrational spectra of organic nonlinear optical 2-aminopyridinium p-toluenesulphonate (APPTS). The molecular geometry, electrostatic potential surface and vibrational wave numbers with Raman intensities and infrared absorption intensities in the ground state have been calculated by density functional theory (DFT) method using various basis sets and Beckes three-parameter hybrid functional (B3LYP). Finally, the results were applied to simulate infrared and Raman spectra of the title compound. The assignments of the vibrational spectra have been carried out with the aid of normal coordinate analysis.

http://ift.tt/2s1NvLe