Title
Vibrational spectral analysis, electronic absorption and non-linear optical behavior of (E)-1-(2,4,6-trimethoxyphenyl)pent-1-en-3-one Vibrational spectral analysis, electronic absorption and non-linear optical behavior of (E)-1-(2,4,6-trimethoxyphenyl)pent-1-en-3-one
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Vibrational spectroscopy. - Amsterdam
Volume/pages
79(2015) , p. 1-10
ISSN
0924-2031
ISI
000358817800001
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Vibrational spectral investigations of (E)-1-(2,4,6-trimethoxyphenyl)pent-1-en-3-one (TMPPO) have been carried out using the techniques of FT-IR and FT-Raman spectra with the aid of density functional theory (DFT) calculations. Normal coordinate analysis (NCA) has been performed to obtain the vibrational modes. NBO analysis has been carried out and it reveals the presence of hydrogen bonding. The calculated first hyperpolarizability and the HOMO-LUMO energies confirm the nonlinear optical activity of TMPPO. UV-vis spectral analysis has been carried out. (C) 2015 Elsevier B.V. All rights reserved.
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