Tong-jun ZHANG, De-hua LI, Qiu-hong CAO, Hong-mei LIN, Jian-jun HAO. Experimental Measurement and Theoretical Simulation on Terahertz Spectra of Crystal Acetamiprid[J]. Spectroscopy and Spectral Analysis, 2021, 41(7): 2012
- Spectroscopy and Spectral Analysis
- Vol. 41, Issue 7, 2012 (2021)
Fig. 1. The labeled molecular structure of acetamirid
Fig. 2. The THz experimental spectra of acetamiprid
Fig. 3. The Unit cell structure of acetamiprid
Fig. 4. Bond length (a) and bond angle (b) differences between calculations and X-Ray diffraction results
Fig. 5. The comparison of experimental spectrum (a) of acetamiprid and its simulated spectra (b,c,d,e,f)
Fig. 6. The simulated displacement vectors for the most intense mode at 1.45 THz (a), 2.93 THz (b) of the PBE functional
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Table 1. Calculated bond lengths (Å), bond angles (°) and their RMSD values of acetamiprid compared to experimental X-ray values
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Table 2. Vibrational modes Assignment of corresponding peaks
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