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

doi:10.1088/1674-1056/19/9/093103

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

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)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)

^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/Abstract

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

中图分类号:

3120

欧阳顺利, 吴楠楠, 孙成林, 刘靖尧, 里佐威, 高淑琴. Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone + water) by concentration dependent Raman study and ab initio calculations[J]. 中国物理B, 2010, 19(9): 93103-093103.

Ouyang Shun-Li(欧阳顺利), Wu Nan-Nan(吴楠楠), Sun Cheng-Lin(孙成林),Liu Jing-Yao(刘靖尧), Li Zuo-Wei(里佐威), and Gao Shu-Qin(高淑琴). Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone + water) by concentration dependent Raman study and ab initio calculations[J]. Chin. Phys. B, 2010, 19(9): 93103-093103.

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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

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

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