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oai:ojs.www.eurjchem.com:article/42 2011-04-06T05:25:52Z eurjchem:ART driver

FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea Panicker, Chacko Yohannan Varghese, Hema Tresa George, Abraham Thomas, Puthenveettil Kandathil Varkey FT-IR FT-Raman Thiourea DFT Hyperpolarizability 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. Atlanta Publishing House LLC 2010-09-29 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/42 10.5155/eurjchem.1.3.173-178.42 European Journal of Chemistry; Vol. 1 No. 3 (2010): September 2010; 173-178 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/42/PDF