A first principles study of nonlinear optical properties of a quinoline derivative. Issue 7 (10th December 2022)

• Record Type: Journal Article
• Authors: Medeiros, Renato; Valverde, Clodoaldo; Faizi, Md. Serajul Haque; Jamal, Asif; Osório, Francisco A. P.
• Is Part Of: International journal of quantum chemistry. Volume 123:Issue 7(2023)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-12-10
• Subjects: Hyper‐Rayleigh scattering -- NLO properties -- sum‐over‐states -- topological analysis -- X‐ray diffraction; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.27066
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: 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. Abstract : 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.