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Your search keyword '"Osório, Francisco A. P."' showing total 2 results
Start Over Author "Osório, Francisco A. P." Journal international journal of quantum chemistry
2 results on '"Osório, Francisco A. P."'

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

Author

Medeiros, Renato, Valverde, Clodoaldo, Faizi, Md. Serajul Haque, Jamal, Asif, and Osório, Francisco A. P.

Subjects
QUINOLINE derivatives, OPTICAL properties, SINGLE crystals, X-ray diffraction, INTERMOLECULAR interactions, QUINOLINE, DIMETHYL sulfoxide
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 FROM AUTHOR]

Published
2023
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