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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
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
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2015 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, Vol. 136, 1010-1017 p.Article in journal (Refereed) Published
Abstract [en]

3E-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-arylprop-2-en-1-ones were synthesized and characterized by FTIR, H-1 NMR, C-13 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. (C) 2014 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2015. Vol. 136, 1010-1017 p.
Keyword [en]
Chalcones, Synthesis, Spectral characterization, Single crystal X-ray studies, DFT studies, Linear and non-linear optical properties
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-160364DOI: 10.1016/j.saa.2014.09.124ISI: 000347585300102ScopusID: 2-s2.0-84911945793OAI: diva2:791311

QC 20150227

Available from: 2015-02-27 Created: 2015-02-19 Last updated: 2015-02-27Bibliographically approved

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Murugan, N. Arul
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