Synthesis, characterization of (3E)-1-(6-chloro-2-methyl-4-phenyl quinolin-3-Yl)-3-aryl prop-2-en-1-ones through IR, NMR, single crystal X-ray diffraction and insights into their electronic structure using DFT calculations

Synthesis, characterization of (3E)-1-(6-chloro-2-methyl-4-phenyl quinolin-3-Yl)-3-aryl prop-2-en-1-ones through IR, NMR, single crystal X-ray diffraction and insights into their electronic structure using DFT calculations

[Display omitted] •3E-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-arylprop-2-en-1-ones synthesized.•Characterized by IR, 1H NMR, 13C NMR, HSQC, DEPT-135.•X-ray diffraction of study on compound 3a.•DFT calculation to investigate their electronic structure and chemical reactivity. 3E-1-(6-Chloro-2-m...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2015-02, Vol.136, p.1010-1017
Main Authors: Sarveswari, S., Srikanth, A., Arul Murugan, N., Vijayakumar, V., Jasinski, Jerry P., Beauchesne, Hanna C., Jarvis, Ethan E.
Format: Article
Language:eng
Subjects:
Chalcones
DFT studies
Linear and non-linear optical properties
Single crystal X-ray studies
Spectral characterization
Synthesis
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Summary:[Display omitted] •3E-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-arylprop-2-en-1-ones synthesized.•Characterized by IR, 1H NMR, 13C NMR, HSQC, DEPT-135.•X-ray diffraction of study on compound 3a.•DFT calculation to investigate their electronic structure and chemical reactivity. 3E-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-arylprop-2-en-1-ones were synthesized and characterized by FTIR, 1H NMR, 13C NMR, HSQC, DEPT-135. In addition the compound 3E-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one was subjected to the single crystal X-ray diffraction studies. Density functional theory calculations were carried out for this chalcone and its derivatives to investigate into their electronic structure, chemical reactivity, linear and non-linear optical properties. The structure predicted from DFT for chalcone is in good agreement with the structure from XRD measurement.
ISSN:1386-1425
1873-3557