A First Principles Study of Nonlinear Optical Properties of a Quinoline
Derivative
Abstract
A quinoline derivative, 4-(quinolin-2-ylmethylene)aminophenol was
synthesized and structurally characterized by single crystal X-ray
diffraction. The crystal packing behaviour and intermolecular
interactions were examined by Hirshfeld surface analyses, 2D fingerprint
plots and QTAIM analysis. The second order nonlinear response of
4-(quinolin-2-ylmethylene)aminophenol molecule immersed in DMSO was
investigated at PCM/DFT/CAM-B3LYP/6-311++G(d,p) level. Theoretical
calculations of the Hyper-Rayleigh scattering first hyperpolarizability
were performed using two different procedures, the Sum-over-states
scheme and the energy derivative method from Gaussian16. The HRS first
hyperpolarizability results were compared with obtained for other
organic compounds and shown that the
4-(quinolin-2-ylmethylene)aminophenol presents a good nonlinear optical
response.