TY - JOUR
T1 - Infrared and Raman spectroscopic analysis and theoretical computation of the first hyperpolarizability of a monoarylated anthraquinone, 1-(4-methoxyphenyl)-4-methylanthraquinone
AU - Joseph, Tomy
AU - Varghese, Hema Tresa
AU - Panicker, C. Yohannan
AU - Thiemann, Thies
AU - Viswanathan, K.
AU - Van Alsenoy, Christian
PY - 2011/11/16
Y1 - 2011/11/16
N2 - 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.
AB - 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.
KW - Anthraquinone
KW - DFT calculation
KW - Hyperpolarizability
KW - Infrared spectroscopy
KW - Raman spectroscopy
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U2 - 10.1016/j.molstruc.2011.07.060
DO - 10.1016/j.molstruc.2011.07.060
M3 - Article
AN - SCOPUS:80755153693
SN - 0022-2860
VL - 1005
SP - 17
EP - 24
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
IS - 1-3
ER -