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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DOI：
10.1088/1674-1056/19/9/093103
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发表时间：
2010-09
影响因子：
1.7
通讯作者：
Shun-Li Ouyang;Nan-Nan Wu-Nan;Cheng-Lin Sun;Jing-Yao Liu;Zuo-Wei Li;Shu-qin Gao
中科院分区：
文献类型：
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作者：
Shun-Li Ouyang;Nan-Nan Wu-Nan;Cheng-Lin Sun;Jing-Yao Liu;Zuo-Wei Li;Shu-qin Gao
本文报道了丙酮和水之间氢键的振动光谱分析，包括实验拉曼光谱和对各种丙酮/水配合物随水浓度变化的结构的从头计算。纯丙酮分子及其配合物的优化几何结构和波数采用从头算法在 MP2 水平上以 6–311+G(d,p) 基组进行计算。波数位置和线宽（半峰全宽）的变化已经通过分子间氢键解释了参考系统丙酮的纯混合物和具有不同摩尔分数的二元混合物。实验拉曼数据与从头计算相结合，可以更好地了解氢键光谱特征的浓度依赖性变化。
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.