Spectroscopy and Spectral Analysis, Volume. 41, Issue 7, 2012(2021)
Experimental Measurement and Theoretical Simulation on Terahertz Spectra of Crystal Acetamiprid
Figures & Tables(8)
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
Table 1. Calculated bond lengths (Å), bond angles (°) and their RMSD values of acetamiprid compared to experimental X-ray values
View tableView in ArticleTable 1. Calculated bond lengths (Å), bond angles (°) and their RMSD values of acetamiprid compared to experimental X-ray values
Bond
LengthExp.[ 9 ]Gaussian CASTEP Bond
angleExp.[ 9 ]Gaussian CASTEP B3LYP PW91 PBE PBEsol WC B3LYP PW91 PBE PBEsol WC C1-Cl1 1.749 1.764 3 1.762 6 1.761 2 1.756 2 1.756 4 C9-N3-C8 119.5 121.12 120.07 119.97 119.80 119.76 N3-C9 1.312 1.323 2 1.314 7 1.315 6 1.316 0 1.315 1 C8-N2-C7 123.4 123.96 122.24 122.25 122.31 122.16 N3-C8 1.312 1.308 9 1.337 7 1.338 3 1.340 0 1.338 2 C8-N2-C6 121.1 120.46 121.44 121.42 121.06 121.30 N2-C8 1.325 1.355 0 1.349 0 1.349 9 1.348 7 1.347 8 C7-N2-C6 115.5 115.56 116.31 116.31 116.57 116.51 N2-C7 1.457 1.457 8 1.468 7 1.468 3 1.463 1 1.462 8 C5-C4-C3 115.9 117.15 117.47 117.44 117.60 117.56 N2-C6 1.459 1.473 5 1.479 6 1.479 5 1.472 5 1.473 1 C5-C4-C6 121.7 121.18 121.26 121.32 121.59 121.42 N4-C9 1.149 1.162 6 1.176 7 1.178 3 1.182 7 1.180 3 C3-C4-C6 122.5 121.67 121.26 121.23 120.80 121.02 C4-C5 1.369 1.392 6 1.394 0 1.395 4 1.396 5 1.394 7 C1-N1-C5 115.1 117.21 116.29 116.25 116.23 116.26 C4-C3 1.384 1.402 0 1.401 6 1.402 4 1.403 3 1.402 2 C3-C2-C1 117.1 117.35 116.79 116.84 116.68 116.61 C4-C6 1.500 1.512 5 1.508 9 1.509 7 1.506 4 1.506 2 N2-C6-C4 112.4 113.37 112.10 112.13 111.97 111.94 N1-C1 1.298 1.313 2 1.329 0 1.330 1 1.331 9 1.330 0 N3-C8-N2 118.2 117.97 117.93 117.88 117.75 117.83 N1-C5 1.341 1.339 3 1.353 7 1.354 5 1.354 5 1.353 3 N3-C8-C10 123 123.36 123.24 123.23 123.68 123.50 C2-C3 1.361 1.385 8 1.389 8 1.390 7 1.392 1 1.390 7 N2-C8-C10 118.8 118.66 118.83 118.89 118.57 118.67 C2-C1 1.370 1.396 8 1.396 5 1.397 8 1.399 8 1.397 9 C2-C3-C4 120.5 119.56 120.02 120.01 119.99 120.06 C8-C10 1.491 1.509 7 1.496 5 1.496 8 1.491 5 1.491 9 N1-C1-C2 125.9 124.71 125.48 125.46 125.59 125.63 N1-C1-Cl1 115.74 116.84 116.50 116.51 116.24 116.38 C2-C1-Cl1 118.3 118.46 118.02 118.03 118.17 117.99 N1-C5-C4 125.5 124.03 123.93 124.00 123.90 123.88 N4-C9-N3 173.7 175.70 173.46 173.50 173.22 173.41 RMSD - 0.017 6 0.020 7 0.021 5 0.021 8 0.020 6 RMSD - 1.057 0.793 0.776 0.858 0.839
Table 2. Vibrational modes Assignment of corresponding peaks
View tableView in ArticleTable 2. Vibrational modes Assignment of corresponding peaks
实验
峰位PBE 振动模式归属 频率 强度 1.08 0.93 4.46 C7H3甲基基团面内摇摆,
C10H3甲基基团沿OC轴平动1.38 1.45 24.70 吡啶环的平移, C7H3甲基基团扭曲振动 1.97 1.99 10.39 吡啶环的扭曲振动, 甲基基团平动 2.54 2.48 6.16 两甲基基团的剪式振动, 吡啶环的面外摇摆 2.61 7.44 N3-C9-N4的平动, C7H3甲基基团的扭曲振动 2.89 2.93 67.47 C10H3甲基基团的扭动, N3-C9-N4的摇摆振动
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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
Paper Information
Category: Research Articles
Received: Jun. 11, 2020
Accepted: --
Published Online: Sep. 8, 2021
The Author Email: ZHANG Tong-jun (supoptimal@163.com)
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