期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 267, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2021.120539
关键词
Terahertz spectroscopy; Density functional theory; Substituent; Hydrogen bonding; Unit cell
类别
资金
- Natural Science Foundation of Zhejiang Province [LY21E030021]
The research found that hydroxyproline (HYP) and pyroglutamic acid (PGA) have stronger absorption of terahertz waves due to the presence of polar substituents. Additionally, the absorption peaks of HYP and PGA show significant red and blue shifts respectively, which is believed to be caused by changes in the strength of intermolecular hydrogen bonds.
Hydroxyproline (HYP) and pyroglutamic acid (PGA), as amino acid derivatives, are highly similar in struc-ture to proline (Pro). However, their low-frequency vibrations show significant differences in the range of 0.25-2.6 THz. Therefore, this study investigated the reasons for the differences combined with terahertz time domain spectroscopy (THz-TDS) and density functional theory (DFT). The results show that HYP and PGA have stronger absorption of terahertz waves due to the existence of polar substituents. Furthermore, the absorption peaks of HYP and PGA are significant red shifted and blue shifted, respectively. We believe that this is caused by the change in the strength of intermolecular hydrogen bonds. Our findings demon-strate that dipole and hydrogen bond effects play a significant role in low-frequency vibrations. (c) 2021 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