中国物理B ›› 2010, Vol. 19 ›› Issue (9): 93103-093103.doi: 10.1088/1674-1056/19/9/093103

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Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone + water) by concentration dependent Raman study and ab initio calculations

欧阳顺利1, 孙成林1, 里佐威1, 高淑琴1, 吴楠楠2, 刘靖尧2   

  1. (1)College of Physics, Jilin University, Changchun 130012, China; (2)Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • 收稿日期:2009-12-24 修回日期:2010-02-10 出版日期:2010-09-15 发布日期:2010-09-15
  • 基金资助:
    Project supported by National Natural Science Foundation of China (Grant Nos. 10774057 and 10974067).

Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone + water) by concentration dependent Raman study and ab initio calculations

Ouyang Shun-Li(欧阳顺利)a), Wu Nan-Nan(吴楠楠)b), Sun Cheng-Lin(孙成林) a),Liu Jing-Yao(刘靖尧)b), Li Zuo-Wei(里佐威)a), and Gao Shu-Qin(高淑琴)a)   

  1. a College of Physics, Jilin University, Changchun 130012, China; b Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2009-12-24 Revised:2010-02-10 Online:2010-09-15 Published:2010-09-15
  • Supported by:
    Project supported by National Natural Science Foundation of China (Grant Nos. 10774057 and 10974067).

摘要: This paper reports that 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 complexes with changing water concentrations. The optimised geometries and wavenumbers of the neat acetone molecule and its complexes are calculated by using ab initio method at the MP2 level with 6-311+G(d,p) basis set. Changes in wavenumber position and linewidth (fullwidth at half maximum) have been explained for neat 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.

Abstract: This paper reports that 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 complexes with changing water concentrations. The optimised geometries and wavenumbers of the neat acetone molecule and its complexes are calculated by using ab initio method at the MP2 level with 6-311+G(d,p) basis set. Changes in wavenumber position and linewidth (fullwidth at half maximum) have been explained for neat 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.

Key words: Raman spectra, intermolecular hydrogen bond, ab initio caluculations

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