Journal of Infrared and Millimeter Waves, Volume. 43, Issue 2, 207(2024)

Terahertz spectroscopy and weak interaction analysis of cinnamic acid derivatives

Zhuan-Ping ZHENG*, Shuai-Yu ZHAO, Yu-Hang LIU, and Fang ZENG
Author Affiliations
  • School of Electronic Engineering,Xi'an University of Posts & Telecommunication,Xi'an 710121,China
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    Figures & Tables(13)
    Molecular structures of (a) PCA;(b) OCA; (c) 4-FCA
    THz absorption spectra of PCA,OCA and 4-FCA
    The experimental THz spectra and theoretical data of PCA
    The experimental THz spectra and theoretical data of OCA
    The experimental THz spectra and theoretical data of 4-FCA
    Vibrational modes of PCA at (a) 2.00 THz; (b) 2.46 THz; (c) 2.71 THz; (d) 3.32 THz
    Vibrational modes of OCA at (a) 0.99 THz;(b) 1.35 THz;(c) 1.70 THz;(d) 2.39 THz; (e) 2.77 THz
    Vibrational modes of 4-FCA at (a) 1.18 THz;(b) 2.12 THz; (c) 2.98 THz
    Total binding energy atomic coloring diagram (a) and dispersion atomic coloring diagram (b) of PCA,the atoms with hydrogen bond and dispersion are labeled for convenient reference
    Total binding energy atomic coloring diagram (a) and dispersion atomic coloring diagram (b) of OCA
    Total binding energy atomic coloring diagram (a) and dispersion atomic coloring diagram (b) of 4-FCA
    • Table 1. Assignment of absorption peaks of PCA, OCA and 4-FCA to their corresponding vibrational modes

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      Table 1. Assignment of absorption peaks of PCA, OCA and 4-FCA to their corresponding vibrational modes

      SampleExperiment/THzCalculation/THzVibrational Modes AssignmentModes Attribution
      PCA2.092.00δ C36 C38 C40 (3.8)ν8.9;δ28.1;γ11.4;τ(51.5)
      2.362.46δ C75 C76 C78 (-7.5)ν7.0;δ45.2;γ10.6;τ(37.2)
      2.682.71τ C31 C33 C35 C36 (-8.8)ν8.8;δ21.2;γ13.4;τ(56.6)
      3.193.32δ C55 C56 C58 (7.4)ν7.0;δ51.8;γ9.5;τ(31.7)
      OCA1.020.99γ C74 C75 C76 O80 (6.8)ν2.7;δ3.7;γ19.4;τ(74.1)
      1.311.35γ O49 C51 O50 C52 (5.6)ν1.6;δ2.9;γ37.8;τ(57.6)
      1.831.70γ C14 C15 C16 O20 (6.7)ν9.5;δ9.5;γ16.5;τ(64.6)
      2.282.39τ C39 C34 C35 O40 (7.7)ν0.1;δ2.5;γ6.5;τ(90.9)
      2.762.77τ C19 C14 C15 C16 (-7.4)ν0.0;δ1.6;γ0.9;τ(97.4)
      4-FCA1.091.18τ H15 C14 C16 O18 (-11.4)ν0.7;δ1.7;γ33.5;τ(64.2)
      2.032.12τ F1 C2 C3 C5 (6.4)ν7.1;δ9.0;γ11.7;τ(72.2)
      2.922.98τ F20 C21 C29 H30 (-7.5)ν1.5;δ5.7;γ24.4;τ(68.4)
    • Table 2. Interaction energy components of PCA, OCA and 4-FCA fragment

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      Table 2. Interaction energy components of PCA, OCA and 4-FCA fragment

      SampleFragmentElectrostaticRepulsionDispersionTotal
      PCAFlag 1-Flag 2-23.4623.15-24.4-24.71
      Flag 1-Flag 3-7.1213.29-18.02-11.84
      Flag 1-Flag 4-17.8543.52-69.71-44.04
      Flag 2-Flag 3-6.7542.30-71.20-35.66
      Flag 2-Flag 41.224.85-10.19-4.12
      Flag 3-Flag 4-19.8125.79-26.27-20.29
      OCAFlag 1-Flag 2-28.8323.34-27.61-33.10
      Flag 1-Flag 3-0.590.00-0.26-0.85
      Flag 1-Flag 4-4.405.50-18.53-17.44
      Flag 2-Flag 3-4.415.48-18.51-17.44
      Flag 2-Flag 4-1.140.93-13.65-13.86
      Flag 3-Flag 4-28.8423.32-27.61-33.13
      4-FCAFlag 1-Flag 2-3.2031.70-53.21-24.71
      Flag 1-Flag 30.080.00-0.13-0.05
      Flag 1-Flag 4-12.5813.11-15.4-14.88
      Flag 2-Flag 3-12.5913.13-15.41-14.87
      Flag 2-Flag 4-19.8932.45-28.43-15.87
      Flag 3-Flag 4-3.1931.71-53.21-24.70
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    Zhuan-Ping ZHENG, Shuai-Yu ZHAO, Yu-Hang LIU, Fang ZENG. Terahertz spectroscopy and weak interaction analysis of cinnamic acid derivatives[J]. Journal of Infrared and Millimeter Waves, 2024, 43(2): 207

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    Paper Information

    Category: Research Articles

    Received: Jul. 6, 2023

    Accepted: --

    Published Online: Apr. 29, 2024

    The Author Email: Zhuan-Ping ZHENG (zhenzhuanp@xupt.edu.cn)

    DOI:10.11972/j.issn.1001-9014.2024.02.010

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