European Journal of Chemistry

FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea

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Published: Sep 29, 2010
DOI: https://doi.org/10.5155/eurjchem.1.3.173-178.42
Keywords:
FT-IR, FT-Raman, Thiourea, DFT, Hyperpolarizability
Section
Research Article
Issue
Vol. 1 No. 3 (2010): September 2010
Dates
Received 2010-04-06
Accepted 2010-08-13
Published 2010-09-29


Main Article Content

Chacko Yohannan Panicker
Department of Physics, Thangal Kunju Musaliar College of Arts and Science, Kollam, Kerala, IN-691005, India
Hema Tresa Varghese
Department of Physics, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India
Abraham George
Department of Chemistry, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India
Puthenveettil Kandathil Varkey Thomas
Department of Physics, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India

Abstract

The FT-IR and FT-Raman spectra of 1,3-diphenyl thiourea were recorded and analyzed. The vibrational wavenumbers were examined theoretically with the aid of the Gaussian03 package of programs using the HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in IR and Raman spectroscopy of the studied molecule. The first hyperpolarizabililty, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with the values of similar structures. The changes in the C-N bond lengths suggest an extended π-electron delocalization over the thiourea moiety which is responsible for the non-linearity of the molecule.

1_3_173_178_800


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Panicker, C. Y.; Varghese, H. T.; George, A.; Thomas, P. K. V. FT-IR, FT-Raman and Ab-Initio Studies of 1,3-Diphenyl Thiourea. Eur. J. Chem. 2010, 1, 173-178.

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