Laser & Optoelectronics Progress, Volume. 60, Issue 9, 0930005(2023)
Terahertz Absorption Peaks Formation Mechanism of Imidazole and Pyrazole
Figures & Tables(12)
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. 8. Atomic coloring diagrams of dispersion. (a) Imidazole cluster; (b) pyrazole cluster
Fig. 9. AIM topological analysis diagrams. (a) Imidazole cluster; (b) pyrazole cluster
Table 1. PED analysis results of imidazole and pyrazole
View tableTable 1. PED analysis results of imidazole and pyrazole
Sample Experiment /THz Calculation /THz Vibration mode assignment Fragment Imidazole 1.94 1.94 Bending：H47C24N20（14）；Torsion：C49N53H47C24（18） Frag 3-Frag 6 2.18 2.16 Torsion：C24H47N53C46、C24H47N53C49（-22） Frag 3-Frag 6 2.33 2.30 Torsion：C61N56H60C35（-12） Frag 4-Frag 7 Pyrazole 1.63 1.61 Torsion：H58N9N8C6（11）
Torsion：H31N27C20C21（-20）；
Frag 1-Frag 7
Frag 3-Frag 4
1.92 1.93 Torsion：H58N9N8C6（10） Frag 1-Frag 7 2.12 2.12 Torsion：N44H40N36N35（-15）；
Torsion：C39N44H40N36（15）
Frag 4-Frag 5
Table 2. EDA-FF result of fragments with Van der Waals interaction
View tableTable 2. EDA-FF result of fragments with Van der Waals interaction
Cluster Fragment Electrostatic Repulsion Dispersion Imidazole Frag 1-Frag 4 -5.21 6.45 -10.86 Frag 1-Frag 5 -6.42 9.91 -17.86 Frag 1-Frag 7 -10.47 12.43 -19.37 Frag 2-Frag 5 -5.59 15.01 -14.24 Frag 2-Frag 7 -2.76 15.89 -13.51 Frag 3-Frag 6 -16.47 17.50 -24.85 Pyrazole Frag 1-Frag 5 -1.76 10.78 -16.39 Frag 2-Frag 4 -10.17 11.32 -21.90 Frag 2-Frag 7 0.26 16.49 -23.11 Frag 3-Frag 5 -11.58 12.01 -22.62 Frag 5-Frag 6 -7.89 7.50 -14.86 Frag 6-Frag 7 2.26 7.62 -13.70
Table 3. H-bonds information and predicted strength of the imidazole cluster and the pyrazole cluster
View tableTable 3. H-bonds information and predicted strength of the imidazole cluster and the pyrazole cluster
Cluster Fragment H-bond BCP ρ（rBCP）/a.u. ΔE /（kcal·mol-1） Length /nm Angle /（°） Imidazole Frag 1-Frag 2 N8-H4…N18 115 0.0398 -8.17 0.183 177.35 Frag 1-Frag 3 N20-H25…N9 122 0.0460 -9.52 0.177 167.57 Frag 4-Frag 6 N28-H32…N54 101 0.0322 -6.23 0.191 153.53 Frag 4-Frag 7 N56-H60…N36 70 0.0397 -8.34 0.182 167.32 Pyrazole Frag 1-Frag 2 N8-H7…N18 149 0.0288 -5.68 0.195 168.15 Frag 1-Frag 7 N62-H58…N9 158 0.0292 -5.77 0.195 169.33 Frag 2-Frag 3 N26-H23…N18 120 0.0344 -6.93 0.188 169.82 Frag 2-Frag 5 N17-H14…N45 132 0.0326 -6.53 0.191 157.34 Frag 3-Frag 4 N35-H31…N27 76 0.0339 -6.82 0.189 157.95 Frag 4-Frag 5 N44-H40…N36 80 0.0470 -9.74 0.176 162.54
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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
Paper Information
Category: Spectroscopy
Received: Apr. 12, 2022
Accepted: May. 25, 2022
Published Online: May. 9, 2023
The Author Email: Xianhua Yin (370580240@qq.com)
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