Investigation of hydrogen bond in binary mixture (pyridine plus propionic acid) by spectroscopy and DFT calculations

被引：11

作者：

Chen, Yuan-Zheng ^{[1
]}

Liu, Tian-Yuan ^{[1
]}

Qu, Guan-Nan ^{[1
]}

Sun, Shang ^{[1
]}

Gao, Shu-Qin ^{[1
]}

Zhou, Mi ^{[1
]}

Sun, Chen-Lin ^{[1
]}

Li, Zuo-Wei ^{[1
]}

机构：

[1] Jilin Univ, Coll Phys, Inst Atom & Mol Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 516卷 / 4-6期

基金：

美国国家科学基金会; 中国博士后科学基金;

关键词：

RAMAN-SPECTROSCOPY; WATER; COMPLEXES; SYSTEMS; FREQUENCIES; CLUSTERS; SPECTRA;

D O I：

10.1016/j.cplett.2011.10.005

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This Letter analyzed the hydrogen bond between pyridine and propionic acid using Raman and infrared spectra as a function of concentrations. The wavenumber shift and line width change were investigated to analyze the effects of hydrogen bond on the ring breathing mode and the triangle mode of pyridine. Density functional theory (DFT) at the B3LYP/6-31++G (d,p) level was performed on the binary solution. The simulated vibrational Raman spectra obtained the experimentally observed spectral features about the blue-shifted of the ring breathing mode. Furthermore, the effect of the hydrogen bond on Fermi Resonance (FR) was discussed. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：244 / 249

页数：6

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