红外与毫米波学报2024，Vol.43Issue(2)：207-214,8.DOI:10.11972/j.issn.1001-9014.2024.02.010
肉桂酸衍生物的太赫兹光谱及弱相互作用分析
Terahertz spectroscopy and weak interaction analysis of cinnamic acid derivatives
摘要
Abstract
The absorption peaks of three cinnamic acid derivatives(CADs):p-coumaric acid(PCA),trans o-coumaric acid(OCA),and 4-fluorocinnamic acid(4-FCA)were measured using terahertz time-domain spectroscopy(THz-TDS)in the range of 0.5-3.5 THz.To identify the origins of the THz absorption peaks in the three samples,the density functional theory(DFT)was employed along with the vibrational mode automatic relevance determination(VMARD)method.Additionally,the molecular force field energy decomposition analysis(EDA-FF)was used to analyze the forms of weak intermolecular forces in the molecular systems.Visualization analysis was conducted through the visual-ization of molecular dynamics(VMD)using atom coloring to study the contribution types and strengths of weak inter-molecular forces by atoms in the molecular systems.This combination of THz-TDS,DFT,VMARD,and EDA-FF methods not only effectively distinguishes organic molecules with structural isomers or structural similarities but also provides valuable reference data for uncovering their biochemical functionalities.关键词
太赫兹时域光谱/密度泛函理论/肉桂酸衍生物/振动模式/能量分解法Key words
terahertz time-domain spectroscopy/density functional theory/cinnamic acid derivatives/vibrational modes/energy decomposition analysis based on forcefield分类
数理科学引用本文复制引用
郑转平,赵帅宇,刘榆杭,曾方..肉桂酸衍生物的太赫兹光谱及弱相互作用分析[J].红外与毫米波学报,2024,43(2):207-214,8.基金项目
国家自然科学基金(62276210),陕西省自然科学基础研究计划(2022JM-380)Supported by the National Natural Science Foundation of China(62276210) （62276210）
the Project Supported by Natural Science Basic Re-search Plan in Shaanxi Province of China(2022JM-380) （2022JM-380）
