loading page

A First Principles Study of Nonlinear Optical Properties of a Quinoline Derivative
  • +2
  • Renato Medeiros,
  • Clodoaldo Valverde,
  • Asif Jamal,
  • Md. Serajul Haque Faizi ,
  • Francisco A. P. Osório
Renato Medeiros
Universidade Estadual de Goiás
Author Profile
Clodoaldo Valverde
UNIP, UEG
Author Profile
Asif Jamal
Babasaheb Bhimrao Ambedkar Bihar University
Author Profile
Md. Serajul Haque Faizi
Babasaheb Bhimrao Ambedkar Bihar University
Author Profile
Francisco A. P. Osório
UFG
Author Profile

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.
31 Aug 2022Submitted to International Journal of Quantum Chemistry
02 Sep 2022Assigned to Editor
02 Sep 2022Submission Checks Completed
08 Sep 2022Reviewer(s) Assigned