Xianhua Yin, Jingtong Li, Huicong Chen, Yaonan Luo. Terahertz Absorption Peaks Formation Mechanism of Imidazole and Pyrazole[J]. Laser & Optoelectronics Progress, 2023, 60(9): 0930005
- Laser & Optoelectronics Progress
- Vol. 60, Issue 9, 0930005 (2023)
Fig. 1. System principle diagram of THz-TDS spectrometer
Fig. 2. Unimolecular structure. (a) Imidazole; (b) pyrazole
Fig. 3. Cluster structure. (a) Imidazole pre-optimization; (b) imidazole post-optimization; (c) pyrazole pre-optimization; (d) pyrazole post-optimization
Fig. 4. Terahertz theoretical spectra and experimental spectra. (a) Imidazole; (b) pyrazole
Fig. 5. Vibration mode diagrams of imidazole cluster. (a) 1.94 THz; (b) 2.16 THz; (c) 2.30 THz
Fig. 6. Vibration mode diagrams of pyrazole cluster. (a) 1.61 THz; (b) 1.93 THz; (c) 2.12 THz
Fig. 7. IRI isosurface diagrams. (a) Imidazole; (b) pyrazole
Fig. 8. Atomic coloring diagrams of dispersion. (a) Imidazole cluster; (b) pyrazole cluster
Fig. 9. AIM topological analysis diagrams. (a) Imidazole cluster; (b) pyrazole cluster
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Table 1. PED analysis results of imidazole and pyrazole
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Table 2. EDA-FF result of fragments with Van der Waals interaction
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Table 3. H-bonds information and predicted strength of the imidazole cluster and the pyrazole cluster
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