| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1235694 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2007 | 9 Pages |
Abstract
The curve fitting procedure has been performed for both SO and C-H stretching region, and, on the basis of deconvolution results different type of molecular interactions have been considered. Density function theory DFT/(B3LYP) method has been used to determine the optimized geometry for free DPSO and for 1 DPSO:1 water complex. On the basis of the 6-31Â +Â G(d) quality sets parameters, the DFT calculated bond parameters and harmonic vibrations are in a very good agreement with experimental data.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Shiraz A. Markarian, Liana S. Gabrielian, Sergio Bonora,