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This study presents a combined approach using terahertz timedomain spectroscopy (THz-TDS) and density functional theory (DFT) to investigate the THz vibrational fingerprint features and underlying mechanisms of perampanel, a controlled substance. The work aims to provide a scientific basis for THz spectral detection. The THz absorption spectrum of a prepared perampanel sample was measured in the 0.2–1.5 THz range, revealing distinct absorption peaks at 0.57, 0.93, 1.30, and 1.46 THz. The single-molecule structure was constructed in GaussView and optimized using the DFT/B3LYP/6-311G(d,p) method. The optimized molecular model was then imported into Gaussian 09W software to calculate its spectral characteristics in the THz frequency range. Vibrational modes corresponding to the observed absorption peaks were analyzed and visualized using GaussView. The results demonstrate that this study provides a theoretical foundation for the rapid qualitative identification of typical controlled substances via THz spectroscopy.

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Terahertz Spectroscopy and Density Functional Theory Analysis for the Identification of Controlled Substances

  • 会议论文

  • 发表日期：

    2026年

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  • Keyi Liu,
  • Jie Shu,
  • Wei Xu,
  • Minjian Huang,
  • Qingxian Meng,
  • Gang Zhu,
  • Xianfeng Zheng,
  • Hongzhu Xi

摘要

This study presents a combined approach using terahertz timedomain spectroscopy (THz-TDS) and density functional theory (DFT) to investigate the THz vibrational fingerprint features and underlying mechanisms of perampanel, a controlled substance. The work aims to provide a scientific basis for THz spectral detection. The THz absorption spectrum of a prepared perampanel sample was measured in the 0.2–1.5 THz range, revealing distinct absorption peaks at 0.57, 0.93, 1.30, and 1.46 THz. The single-molecule structure was constructed in GaussView and optimized using the DFT/B3LYP/6-311G(d,p) method. The optimized molecular model was then imported into Gaussian 09W software to calculate its spectral characteristics in the THz frequency range. Vibrational modes corresponding to the observed absorption peaks were analyzed and visualized using GaussView. The results demonstrate that this study provides a theoretical foundation for the rapid qualitative identification of typical controlled substances via THz spectroscopy.