Title
Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Journal of molecular structure. - Amsterdam
Volume/pages
1005(2011) :1/3 , p. 17-24
ISSN
0022-2860
ISI
000297893300004
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Infrared and Raman spectroscopic analyses were carried out on 1-(4-methoxyphenyl)-4-methylanthraquinone (1). The interpretation of the spectra was aided by DFT calculations of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian 03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. A computation of the first hyperpolarizability of the compound indicates that this class of substituted anthraquinones may be a good candidate as a NLO material. Optimized geometrical parameters of the compound are in agreement with similar reported structures.
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