Spectroscopy and Spectral Analysis, Volume. 41, Issue 1, 100(2021)
Investigation on Terahertz Spectroscopy of Food Additives Based on Dispersion-Correction Functional Theory
Figures & Tables(7)
Fig. 1. Molecular packing in unit cell (a) and hydrogen bonding dimer of benzoic acid (b)
Fig. 2. Average absolute error of absorption peaks based on different simulation methods
Table 1. The structures of three food additives
View tableView in ArticleTable 1. The structures of three food additives
食品添加剂 分子式 分子量 晶体空间组 晶体类型 苯甲酸 C7H6O2 122.12 P21/c 单斜晶体 山梨酸 C6H8O2 112.13 C2/c 单斜晶体 木糖醇 C5H12O5 152.15 P212121 正交晶体
Table 2. Simulation results of benzoic acid under different convergence criteria
View tableView in ArticleTable 2. Simulation results of benzoic acid under different convergence criteria
TOLDEE TOLINTEG Exp./THz B3LYP/THz AAE Time/s 10-6 6, 6, 6, 6, 12 0.64, 0.88, 1.08, 1.88, 2.37 -0.25, 0.72, 1.21, 1.72 - 5 281 634.730 10-9 8, 8, 8, 8, 16 0.78, 1.23, 1.81, 2.28 0.103 11 382 555.395 10-12 10, 10, 10, 10, 20 0.79, 1.24, 1.87, 2.27 0.090 28 518 529.085
Table 3. Optimized structural parameters of benzoic acid compared with experimental values
View tableView in ArticleTable 3. Optimized structural parameters of benzoic acid compared with experimental values
Bond length/Å Bond angle/deg unit cell parameters/Å and volumes/Å3 Exp. B3LYP-D PBE-D Exp. B3LYP-D PBE-D Exp. B3LYP-D PBE-D C1-O1 1.275 1.317 1.319 O1-C1-O2 123.22 123.11 123.59 a 5.077 5.427 5.348 C1-O2 1.263 1.231 1.245 O1-C1-C2 120.27 122.35 121.60 b 4.893 4.998 4.924 C1-C2 1.484 1.482 1.483 O2-C1-C2 117.67 114.54 114.81 c 21.100 20.826 20.808 C2-C3 1.390 1.397 1.403 C1-C2-C3 118.79 118.61 118.60 V 515.217 557.863 539.808 C3-C4 1.387 1.392 1.393 C2-C3-C4 120.45 120.05 120.06 Δ V +8.28% +4.77% C4-C5 1.390 1.394 1.400 C3-C4-C5 119.90 120.03 120.07 C5-C6 1.392 1.387 1.400 C4-C5-C6 119.75 120.10 120.03 C6-C7 1.401 1.396 1.398 C5-C6-C7 119.68 120.03 120.08 C7-C1 1.392 1.401 1.404 C6-C7-C2 119.85 119.79 119.78 C7-C2-C1 118.33 120.39 120.43 RMSD 0.018 3 0.017 6 RMSD 1.372 1.223
Table 4. The position of peaks (THz) and vibration modes
View tableView in ArticleTable 4. The position of peaks (THz) and vibration modes
食品添加剂 Exp. B3LYP B3LYP-D PBE PBE-D Description 苯甲酸 0.64 - - - - - 0.88 0.78 0.88 0.98 0.92 晶格沿a轴平移 1.08 1.23 1.33 1.34 1.36 晶格沿a轴旋转 1.88 1.81 1.91 1.95 1.93 苯环扭转 2.37 2.28 2.36 2.43 2.39 a-c面内平移 AAE 0.103 0.073 0.123 0.096 山梨酸 0.95 - - - - - 1.20 1.09 1.16 1.32 1.18 晶格沿a轴旋转 1.43 1.39 1.39 - - 晶格沿b轴旋转 1.53 1.60 1.48 1.69 1.51 晶格沿c轴平移 1.79 1.71 1.71 1.89 1.75 晶格沿a轴旋转 1.99 1.85 1.96 2.07 2.02 a-b面内平移 2.12 2.07 2.14 2.21 2.19 —CH3扭转 2.32 2.24 2.29 2.42 2.25 晶格沿c轴平移 2.56 2.48 2.58 2.64 2.64 b-c面内平移 AAE 0.081 0.039 0.104 0.047 木糖醇 1.62 1.52 1.60 - - 晶格沿a轴旋转 1.85 1.69 1.87 1.91 1.92 CH2—OH面外摇摆 2.45 - - 2.16 2.31 a-c面内平移 2.64 2.53 2.61 2.73 2.69 晶格沿a轴平移 AAE 0.123 0.023 0.147 0.087
Table 5. The CPU time consumed by two dispersion-correction functionals (s)
View tableView in ArticleTable 5. The CPU time consumed by two dispersion-correction functionals (s)
B3LYP-D PBE-D Benzoic acid 28 518 529.085 8 010 021.645 Sorbicacid 35 165 303.664 12 177 328.971 Xylitol 34 759 784.620 16 796 994.306
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Tian-ying LI, Chun LI, Long ZHANG, Qing-xiao MA, Ling JIANG. Investigation on Terahertz Spectroscopy of Food Additives Based on Dispersion-Correction Functional Theory[J]. Spectroscopy and Spectral Analysis, 2021, 41(1): 100
Paper Information
Category: Research Articles
Received: Dec. 20, 2019
Accepted: --
Published Online: Apr. 8, 2021
The Author Email: LI Tian-ying (m18362985762@163.com)
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