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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 | Revised: 22 Aug 2010 | Accepted: 13 Aug 2010 | Published: 29 Sep 2010 | Issue Date: September 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.
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DOI: 10.5155/eurjchem.1.3.173-178.42
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