Investigation on Terahertz Spectroscopy of Food Additives Based on Dispersion-Correction Functional Theory

Tian-ying LI; Chun LI; Long ZHANG; Qing-xiao MA; Ling JIANG

doi:10.3964/j.issn.1000-0593(2021)01-0100-05

Journals >Spectroscopy and Spectral Analysis >Volume 41 >Issue 1 >Page 100 > Article

Spectroscopy and Spectral Analysis
Vol. 41, Issue 1, 100 (2021)

Investigation on Terahertz Spectroscopy of Food Additives Based on Dispersion-Correction Functional Theory

Tian-ying LI^*, Chun LI, Long ZHANG, Qing-xiao MA, and Ling JIANG

Author Affiliations

College of Information Science and Technology, Nanjing Forestry University, Nanjing 210037, China

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DOI: 10.3964/j.issn.1000-0593(2021)01-0100-05 Cite this Article

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 Copy Citation Text

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Fig. 1. Molecular packing in unit cell (a) and hydrogen bonding dimer of benzoic acid (b)

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Fig. 2. Average absolute error of absorption peaks based on different simulation methods

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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 1. The structures of three food additives

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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 2. Simulation results of benzoic acid under different convergence criteria

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	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		ΔV	+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 3. Optimized structural parameters of benzoic acid compared with experimental values

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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 4. The position of peaks (THz) and vibration modes

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	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

Table 5. The CPU time consumed by two dispersion-correction functionals (s)

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