A first principles study of nonlinear optical properties of a quinoline derivative

• Published in: International journal of quantum chemistry Vol. 123; no. 7
• Main Authors: Medeiros, Renato, Valverde, Clodoaldo, Faizi, Md. Serajul Haque, Jamal, Asif, Osório, Francisco A. P.
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05.04.2023; Wiley Subscription Services, Inc
• Subjects: Aminophenol; Chemistry; First principles; Hyper‐Rayleigh scattering; NLO properties; Nonlinear optics; Nonlinear response; Optical properties; Organic compounds; Physical chemistry; Quantum physics; Quinoline; Rayleigh scattering; Single crystals; sum‐over‐states; topological analysis; Two dimensional analysis; X‐ray diffraction
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27066

A quinoline derivative, 4‐(quinolin‐2‐ylmethylene)aminophenol was synthesized and structurally characterized by single crystal X‐ray diffraction. The crystal packing behavior 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 (HRS) 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. A quinoline derivative, was synthesized and structurally characterized by single crystal X‐ray diffraction. 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.