期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 71, 期 3, 页码 898-906出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2008.02.016
关键词
FT-IR and FT-Raman spectra; Ab initio and DFT; 4-N,N'-Dimethylamino pyridine; Vibrational analysis
类别
In this work, we will report a combined experimental and theoretical study oil molecular and vibrational Structure of 4-N,N'-dimethylamino pyridine (4NN'DMAP). The Fourier transform infrared and Fourier transform Raman spectra of 4NN'DMAP was recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods with 6-31G(d,p) and 6-311++G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman scattering activities of the title compound were performed at same level of theories. The scaled theoretical wavenumber showed very good agreement with the experimental Values. The thermodynamic functions of the title compound was also performed at HF/6-31G(d,p) and B3LYP/6-311++G(d,p) level of theories. A detailed interpretation of the infrared and Raman spectra of 4NN'DMAP was reported. The theoretical spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed. (C) 2008 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据