FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea
Open Access
- 30 September 2010
- journal article
- Published by European Journal of Chemistry in European Journal of Chemistry
- Vol. 1 (3), 173-178
- https://doi.org/10.5155/eurjchem.1.3.173-178.42
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.Keywords
This publication has 31 references indexed in Scilit:
- Structural stability, C–N internal rotations and vibrational spectral analysis of non-planar phenylurea and phenylthioureaSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2009
- A new metal-organic crystal: Potassium thiourea chlorideMaterials Letters, 2007
- Structural and spectroscopic study on N-2-fluorobenzoyl-N′-4-methoxyphenylthioureaJournal of Molecular Structure, 2007
- Growth and characterization of a new metal-organic crystal: Potassium thiourea iodideMaterials Letters, 2006
- Theoretical Studies on the Bifunctionality of Chiral Thiourea-Based Organocatalysts: Competing Routes to C−C Bond FormationJournal of the American Chemical Society, 2006
- Theoretical Study of the Hg2+ Recognition by 1,3-Diphenyl-ThioureaThe Journal of Physical Chemistry A, 2003
- Growth of bis(thiourea) cadmium chloride single crystals — a potential NLO material of organometallic complexJournal of Crystal Growth, 2000
- Raman and Infrared Spectra of Bis(Thiourea)Zinc Chloride Zn[CS(NH2)2]2Cl2 Single CrystalPhysica Status Solidi (b), 1998
- Second-harmonic generation in zinc tris(thiourea) sulfateApplied Optics, 1992
- The quality and performance of the organometallic complex nonlinear optical material tri-allylthiourea cadmium chloride (ATCC)Journal of Crystal Growth, 1990