THE STUDY OF 2-CHLORO-5,5-DIMETHYL-2-OXO-1,3,2-DIOXAPHOSPHORINANE IN SOLUTIONS BY MOLECULAR DYNAMICS METHODS USING IR AND RAMAN SPECTROSCOPY |
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Authors: | Wladyslaw Reimschüssel Halina Abramczyk Jacek Michalak |
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Institution: | Institute of Applied Radiation Chemistry, Technical University of Lodz , Zwirki 36, 90-924, Lodz, Poland |
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Abstract: | Abstract 2-Chloro-5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorinane has been studied in CCl4, CHCl3 and CD3CN solutions by IR and Raman line shape analysis. Equilibrium process of dimerization and ring conversion in CCl4 solutions have been considered. On the contrary to the commonly expected dominance of the conformer with the equatorial oriented Pdbnd]O bond for 2-halo-2-oxo-1,3,2-dioxaphosphorinanes, it was found that for the 2-chloro derivative both conformers are nearly equally distributed. It has been shown that the interactions induced absorption is an important mechanism of relaxation in the studied compound and this mechanism gives significant contribution to the total IR band broadening, while the interaction induced light scattering is negligible. The obtained results show that the molecular dynamics method can be useful in studying cyclic compounds in solutions. |
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Keywords: | IR spectroscopy and Raman spectroscopy of 2-chloro-5 5-dimethyl-2-oxo-1 3 2-dioxaphosphorinane in solutions Vibrational line shape analysis of molecular motions in 2-chloro-5 5-dimethyl-2-oxo-1 3 2-dioxaphosphorinane |
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