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Synthesis, spectral characterization and DFT analysis for the validation of 2, 6 diaryl -piperidin-4-ones as potential sunscreens and UV filters
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
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2015 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1099, 560-566 p., 21666Article in journal (Refereed) Published
Abstract [en]

Abstract A new series of piperidine derivatives namely 3,5-dimethyl-2,6-diaryl-1-propionyl-piperidin-4-ones were synthesized. The structure of the compound, 3, 5-dimethyl-2,6-phenyl-1-propionyl-piperidin-4-one was determined unambiguously using NMR, IR and single crystal X-ray diffraction techniques. DFT and its time dependent version based calculations have been carried out to analyze its ground state electronic structure and to interpret the experimental spectroscopic data. The current study also explores into the spectroscopic property of these piperidine-4-one compounds and proposes these molecules as potential sunscreens and UV filters.

Place, publisher, year, edition, pages
Elsevier, 2015. Vol. 1099, 560-566 p., 21666
Keyword [en]
1-propionyl-piperidin-4-ones, DFT analysis, NMR, Single crystal XRD, UV filters, Crystal structure, Electronic structure, Ground state, Nuclear magnetic resonance, Single crystals, Spectrum analyzers, Sun hoods, X ray diffraction, Ground state electronic structure, Single crystal x-ray diffraction, Spectral characterization, Spectroscopic property, UV filter, Crystal filters
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-175625DOI: 10.1016/j.molstruc.2015.07.011ISI: 000360870400069ScopusID: 2-s2.0-84937239006OAI: diva2:865303

QC 20151027

Available from: 2015-10-27 Created: 2015-10-19 Last updated: 2016-02-17Bibliographically approved

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Arul Murugan, Natarajan
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Theoretical Chemistry and Biology
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