Formation Mechanism of Terahertz Absorption Peaks of Carbohydrate Isomers

Fang Yan; Tonghua Liu; Junlin Zhang

doi:10.3788/AOS202242.0530001

Acta Optica Sinica, Volume. 42, Issue 5, 0530001(2022)

Formation Mechanism of Terahertz Absorption Peaks of Carbohydrate Isomers

Fang Yan, Tonghua Liu^*, and Junlin Zhang

College of Information and Engineering, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia 014010, China

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Figures & Tables(10)

Fig. 1. THz absorbance spectra of D-(+)-glucose and D-(-)-fructose

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Fig. 2. Cell structures. (a) D-(+)-glucose; (b) D-(-)-fructose

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Fig. 3. Comparison of experimental spectra and theoretical simulation spectra of cells. (a) D-(+)-glucose; (b) D-(-)-fructose

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Fig. 4. Vibrational modes. (a) Vibration mode of D-(+)-glucose at 1.48 THz; vibration modes of D-(-)-fructose at (b) 1.39 THz and (c) 1.60 THz

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Fig. 5. RDG analysis. (a) Coloring scatter plot of RDG for D-(+)-glucose; (b) coloring RDG isosurface of D-(+)-glucose

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Fig. 6. IGM analysis. (a) Coloring IGM scatter plot of D-(-)-fructose; (b) coloring IGM isosurface of D-(-)-fructose

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Table 1. Mixing sample information
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Table 1. Mixing sample information
Sample Mass /mg Thickness /mm Proportion /%
D-(+)-Glucose glu1 169.0 1.55 20
glu2 170.3 1.57 20
glu3 170.5 1.52 20
D-(-)-Fructose fru1 168.6 1.55 20
fru2 168.4 1.52 20
fru3 168.4 1.52 20

Table 2. PED analysis of cell vibration frequency of glucose and fructose

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Table 2. PED analysis of cell vibration frequency of glucose and fructose

Sample	Experimental frequency /THz	Calculation frequency /THz	PED analysis
D-(+)-glucose	1.43	1.48	BEND∶58C/83O/31H(11)
D-(-)-fructose	1.46	1.39	TORS∶23H10O4C3C(12)TORS∶6O19H56O50C(24)
D-(-)-fructose	1.64	1.60	BEND∶2C1C96H(10)TORS∶70H95H82O76C(12)

Table 3. Location of weak interaction position of D-(+)-glucose cell

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Table 3. Location of weak interaction position of D-(+)-glucose cell

sign(λ₂)ρ(r)	Color	Location of RDG isosurface
-0.06---0.025	Blue	82O…30H,89O…37H,91O…23H
0.015--0.06	Red	94O-68C-69C-70C-66C-67C,85O-62C-63C-64C-65C-61C,82O-57C-56C-55C-54C-58C,73O-49C-50C-51C-52C-53C
-0.025--0.015	Half red, half green	1H…74O,9H…13H,16H…84O,16H…61C,25H…86O,37H…62C,23H…87O,31H…21H,31H…91O,46H…93O,59C…62C,59C…90O,59C…66C,22H…81O,62C…91O

Table 4. Location of weak interaction of D-(-)-fructose cells

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Table 4. Location of weak interaction of D-(-)-fructose cells

sign(λ₂)ρ(r)	Color	Location of IGM isosurface
-0.04---0.08	Blue	44H…9O,23H…31O,68H…32O,69H…100O,19H…56O,95H…6O,70H…82O,46H…55O
-0.025--0.015	Green	63H…86H,94H…40H,14H…69H,86H…70H,86H…63H,60H…10O,69H…11O,39H…56O,40H…81O

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Fang Yan, Tonghua Liu, Junlin Zhang. Formation Mechanism of Terahertz Absorption Peaks of Carbohydrate Isomers[J]. Acta Optica Sinica, 2022, 42(5): 0530001

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