期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 65, 期 3-4, 页码 818-825出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2005.12.039
关键词
vibrational analysis; infrared and Raman spectra; DFT calculation
类别
The vibrational spectra of 2,3-dibydroxy pyridine (DHP) and 2,4-dihyroxy-3-nitropyridine (DHNP) have been computed using B3LYP methodology and 6-31G** basis set. The solid phase FTIR and FT Raman spectra were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. (c) 2006 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