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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, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0003-0185-5724
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2015 (Engelska)Ingår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 136, s. 1010-1017Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2015. Vol. 136, s. 1010-1017
Nyckelord [en]
Chalcones, Synthesis, Spectral characterization, Single crystal X-ray studies, DFT studies, Linear and non-linear optical properties
Nationell ämneskategori
Kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-160364DOI: 10.1016/j.saa.2014.09.124ISI: 000347585300102Scopus ID: 2-s2.0-84911945793OAI: oai:DiVA.org:kth-160364DiVA, id: diva2:791311
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QC 20150227

Tillgänglig från: 2015-02-27 Skapad: 2015-02-19 Senast uppdaterad: 2017-12-04Bibliografiskt granskad

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Murugan, N. Arul

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