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In this study, our vibrational spectroscopic analysis on hydrogen-bonding between Acetone and water comprises both experimental Raman spectra and ab initio calculations on structures of various Acetone/water clusters with increasing water content. The optimized geometries and wavenumbers of the neat acetone molecule and its structure were calculated using ab initio method at the MP2 level using 6-311+G(d,p) basis set. Charges in wavenumber position and fullwidth half maximum have been explained for net as well as binary mixtures with different mole fractions of the reference system, Acetone, in terms of intermolecular hydrogen bonding. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the concentration dependent changes in the spectral features in terms of hydrogen bonding. [ Last edited by qingshaojun0823 on 2009-11-7 at 09:35 ] |
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| In this study, our vibrational spectroscopic analysis on hydrogen-bonding between acetone and water is based on both experimental Raman spectra and ab initio calculations on structures of various acetone/water clusters withvarying water concentration. The optimized geometries and wavenumbers of the neat acetone molecule were calculated using ab initio method at the MP2 level using 6-311+G(d,p) basis set. Charges in wavenumber position and half width are explained for pristine as well as binary mixtures with different mole fractions of acetone in terms of intermolecular hydrogen bonding. The combination of experimental Raman data with ab initio calculation leads to a better understanding of the concentration dependent changes in the spectral features in terms of hydrogen bonding. |
2楼2009-10-08 18:11:13