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|Title:||Structural analysis and second-order non-linear optical activity of urea hydrogen peroxide adduct|
|Keywords:||Urea hydrogen peroxide adduct;Hydrogen bonding;Dipole moment;Second harmonic generation|
|Abstract:||Urea hydrogen peroxide adduct is synthesized and characterized using UV and IR spectra. Second harmonic generation (SHG) efficiency has been determined experimentally in this adduct using pulsed Nd: YAG laser at 1064 nm wavelength. The efficiency is higher in the adduct as compared to urea. Geometry of the molecule was optimized using Austin Model 1 (AM1) semi-empirical technique. Our computations suggest two conformers of the adduct, both having no center of symmetry. Complete geometry of the molecule and the dipole moment calculations have been reported. It is concluded that increased dipole moment of one of the conformers of the adduct is responsible for the enhanced SHG efficiency of the adduct.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.44(07) [July 2006]|
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