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A First Principles Study of Nonlinear Optical Properties of a Quinoline Derivative
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  • Renato Medeiros,
  • Clodoaldo Valverde,
  • Asif Jamal,
  • Md. Serajul Haque Faizi ,
  • Francisco A. P. Osório
Renato Medeiros
Universidade Estadual de Goiás

Corresponding Author:[email protected]

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Clodoaldo Valverde
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Asif Jamal
Babasaheb Bhimrao Ambedkar Bihar University
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Md. Serajul Haque Faizi
Babasaheb Bhimrao Ambedkar Bihar University
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Francisco A. P. Osório
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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 2022Submission Checks Completed
02 Sep 2022Assigned to Editor
08 Sep 2022Reviewer(s) Assigned
01 Oct 2022Review(s) Completed, Editorial Evaluation Pending
10 Oct 2022Editorial Decision: Revise Major
04 Nov 20221st Revision Received
04 Nov 2022Review(s) Completed, Editorial Evaluation Pending
05 Nov 2022Assigned to Editor
05 Nov 2022Submission Checks Completed
07 Nov 2022Reviewer(s) Assigned
10 Nov 2022Reviewer(s) Assigned
17 Nov 2022Editorial Decision: Revise Minor
18 Nov 2022Review(s) Completed, Editorial Evaluation Pending
18 Nov 20222nd Revision Received
24 Nov 2022Assigned to Editor
24 Nov 2022Submission Checks Completed
24 Nov 2022Reviewer(s) Assigned
27 Nov 2022Editorial Decision: Accept