DFT investigation of nonlinear optical response of organic compound: acetylsalicylic acid

Abstract

Abstract Nonlinear optical studies of organic compounds have been widely conducted because of its great scope in molecular engineering. In the present work, we have chosen an organic compound acetylsalicylic acid due to its non-centrosymmetric structure and presence of extended conjugated π-system. Nonlinear optical response of the probe system has been explored computationally by using density functional theory with B3LYP/6-311G++(d,p) basis set. To explore the nonlinear optical response, Mulliken charge analysis, Raman, UV–vis, nuclear magnetic resonance, molecular electrostatic potential analysis, polarizability, first order hyperpolarizability etc., have been applied for the probe molecule. Observed high value of dipole moment of optimized structure, charge transfer in the system, high Raman activity, and high value of polarizability, first order hyperpolarizability validate the strong candidature of acetylsalicylic acid to be used as a nonlinear optical active material in the future.