European Journal of Chemistry 2010, 1(3), 173-178. doi:10.5155/eurjchem.1.3.173-178.42

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


Chacko Yohannan Panicker (1,*) , Hema Tresa Varghese (2) , Abraham George (3) , Puthenveettil Kandathil Varkey Thomas (4)

(1) Department of Physics, Thangal Kunju Musaliar College of Arts and Science, Kollam, Kerala, IN-691005, India
(2) Department of Physics, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India
(3) Department of Chemistry, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India
(4) Department of Physics, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India
(*) Corresponding Author

Received: 06 Apr 2010, Accepted: 13 Aug 2010, Published: 29 Sep 2010

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


Keywords


FT-IR; FT-Raman; Thiourea; DFT; Hyperpolarizability

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DOI: 10.5155/eurjchem.1.3.173-178.42

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How to cite


Panicker, C.; Varghese, H.; George, A.; Thomas, P. Eur. J. Chem. 2010, 1(3), 173-178. doi:10.5155/eurjchem.1.3.173-178.42
Panicker, C.; Varghese, H.; George, A.; Thomas, P. FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea. Eur. J. Chem. 2010, 1(3), 173-178. doi:10.5155/eurjchem.1.3.173-178.42
Panicker, C., Varghese, H., George, A., & Thomas, P. (2010). FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea. European Journal of Chemistry, 1(3), 173-178. doi:10.5155/eurjchem.1.3.173-178.42
Panicker, Chacko, Hema Tresa Varghese, Abraham George, & Puthenveettil Kandathil Varkey Thomas. "FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea." European Journal of Chemistry [Online], 1.3 (2010): 173-178. Web. 15 Nov. 2019
Panicker, Chacko, Varghese, Hema, George, Abraham, AND Thomas, Puthenveettil. "FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea" European Journal of Chemistry [Online], Volume 1 Number 3 (29 September 2010)

DOI Link: https://doi.org/10.5155/eurjchem.1.3.173-178.42

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