Charge transfer interaction and nonlinear optical properties of barium chloride and thiourea complexes: a vibrational spectroscopic study
Version of Record online: 28 JAN 2011
Copyright © 2011 John Wiley & Sons, Ltd.
Journal of Raman Spectroscopy
Volume 42, Issue 6, pages 1462–1469, June 2011
How to Cite
Kumari, M. M., Indu Ramachandra, M. P., Ravikumar, C., Joe, I. H. and Němec, I. (2011), Charge transfer interaction and nonlinear optical properties of barium chloride and thiourea complexes: a vibrational spectroscopic study. J. Raman Spectrosc., 42: 1462–1469. doi: 10.1002/jrs.2854
- Issue online: 17 JUN 2011
- Version of Record online: 28 JAN 2011
- Manuscript Accepted: 22 OCT 2010
- Manuscript Received: 9 FEB 2010
- density functional theory (DFT);
- natural bond orbital (NBO);
- charge transfer;
The nonlinear optical (NLO) semiorganic crystals barium thiourea chloride (BTC), bis(thiourea)barium chloride (BTBC) and barium(tetrakisthiourea) chloride (BTTC) were grown by the slow evaporation technique. FT-Raman and IR spectra of the crystallized NLO materials were recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers were investigated with the help of B3LYP density functional theory (DFT) method. From the optimized geometry, the decrease in CN bond length indicates the charge delocalization over the region of the molecules. Lengthening of CS bond and the deviation of CS···Cl angles clearly show the coplanarity of the amide planes of the complexes. The lowering of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap appears to be the cause for its enhanced charge transfer interactions. Copyright © 2011 John Wiley & Sons, Ltd.