肉桂酸衍生物的太赫兹光谱及弱相互作用研究
DOI:
作者:
作者单位:

西安邮电大学

作者简介:

通讯作者:

中图分类号:

基金项目:

国家自然科学基金(批准号:62276210),陕西省自然科学基础研究计划(2022JM-380),


Terahertz spectroscopy and weak interactional investigation of cinnamic acid derivatives
Author:
Affiliation:

1.Xi`an University Of Posts &2.Telecommunications

Fund Project:

  • 摘要
  • |
  • 图/表
  • |
  • 访问统计
  • |
  • 参考文献
  • |
  • 相似文献
  • |
  • 引证文献
  • |
  • 资源附件
  • |
  • 文章评论
    摘要:

    利用太赫兹时域光谱技术(THz-TDS)测试了对羟基肉桂酸(PCA)、反式-2-羟基肉桂酸(OCA)和4-氟肉桂酸(4-FCA)三种肉桂酸的衍生物(CADs)在0.5-3.5 THz范围内的吸收峰。基于密度泛函理论(DFT),借助振动模式自动关联判定方法(VMARD)对三种样品THz吸收峰的来源进行了指认。最后采用分子力场能量分解法(EDA-FF)归纳了分子体系的弱相互作用力形式,通过绘制原子着色图进行了可视化分析,并研究了其原子在分子体系中对弱相互作用力的贡献类型和强弱。研究结果表明,基于THz-TDS,结合DFT与VMARD、EDA-FF方法不但能有效的辨别同分异构体及结构近似的有机分子,而且也能为其生化功能揭示提供有价值的参考数据。

    Abstract:

    The THz absorption spectra of three cinnamic acid derivatives (CADs): p-coumaric acid (PCA), trans o-coumaric acid (OCA) and 4-fluorocinnamic acid (4-FCA) were measured in the range of 0.5-3.5 THz using terahertz time-domain spectroscopy (THz-TDS). Density functional theory (DF T) was employed along with the vibrational mode automatic relevance determination (VMARD) method to interpret the origins of the THz absorption peaks. In addition, the types of weak intermolecular forces in the molecular systems were analyzed by using the molecular force field energy decomposition analysis (EDA-FF). The atomic coloring diagram was drawn by Visual Molecular Dynamics (VMD) for visual analysis. Then the contribution types and strengths of its atoms to the weak interactional forces in the molecular system were studied. These investigation indicate that the combination of THz-TDS, DFT, VMARD, and EDA-FF methods not only can effectively distinguish organic molecules with structural isomers or structural similarities but also can provide valuable reference data for uncovering their biochemical functionalities.

    参考文献
    相似文献
    引证文献
引用本文
分享
文章指标
  • 点击次数:
  • 下载次数:
  • HTML阅读次数:
  • 引用次数:
历史
  • 收稿日期:2023-07-06
  • 最后修改日期:2023-09-08
  • 录用日期:2023-09-11
  • 在线发布日期:
  • 出版日期: