|Generate QR code
Open Access
Subscription Access
Terahertz Spectroscopy and Density Functional Theory Analysis of the Molecular Interactions in Crystalline Orotic Acid Monohydrate
Abstract
The terahertz (THz) absorption spectrum of orotic acid monohydrate in the crystalline phase was experimentally obtained by using THz time-domain spectroscopy and computationally simulated by using density functional theory. Four distinct peaks were observed within the range of 12–128 cm–1, and were computationally reproduced by simulations using the Perdew–Burke–Ernzerhof functional. A comparison of the experimental and calculated data indicated that the measured peaks mostly originated from intermolecular forces in which the interactions between orotic acid molecules dominated. In addition, the feature located at 110.2 cm–1 was attributed to the interactions between orotic acid and water molecules. These findings demonstrate that THz spectroscopy can be used to monitor molecular dehydration during industrial production.
Supporting agencies: This work was supported by the National Natural Science Foundation for Young Scientists of China (Grant No. 11604263) and the education department of Shaanxi Province (Grant No. 16JK1698). We thank Edanz (https://jp.edanz.com/ac) for editing a draft of this manuscript.
About the Authors
Zh. Zheng
School of Electronic Engineering at Xi’an University of Posts & Telecommunication
China
China
Xi’an
F. Zeng
School of Electronic Engineering at Xi’an University of Posts & Telecommunication
China
China
Xi’an
Y. Zhi
School of Electronic Engineering at Xi’an University of Posts & Telecommunication
China
China
Xi’an
L. Zhu
School of Electronic Engineering at Xi’an University of Posts & Telecommunication
China
China
Xi’an
References
1. Y. Ueno, K. Ajito, Anal. Sci., 24, 185–192 (2008).
2. L. Xie, Y. Yao, Y. Ying, Spectrosc. Rev., 49, 448–461 (2014).
3. M. Walther, B. M. Fischer, P. U. Jepsen, Chem. Phys., 288, 261–268 (2003).
4. Z. P. Zheng, W. H. Fan, H. Yan, Chem. Phys. Lett., 525-526, 140–143 (2012)
5. Z. X. Li, J. Zhou, X. S. Guo, B. B. Ji, W. Zhou, D. H. Li, J. Appl. Spectrosc., 85, 840–844 (2018).
6. Y. Ma, H. Huang, S. Hao, K. Qiu, H. Gao, L. Gao, W. Tang, Z. Zhang, Z. Zheng, Sci. Rep., 9, 9265 (2019).
7. E. M. Kleist, C. L. Koch Dandolo, J. P. Guillet, P. Mounaix, T. M. Korter, J. Phys. Chem. A, 123, 1225–1232 (2019)
8. M. D. King, W. Ouellette, T. M. Korter, J. Phys. Chem., 115, 9467–9478 (2011).
9. M. Takahashi, N. Okamura, X. Fan, H. Shirakawa, H. Minamide, Phys. Chem. A, 121, 2558–2564 (2017).
10. P. U. Jepsen, S. J. Clark, Chem. Phys. Lett., 442, 275–280 (2007).
11. G. Portalone, Acta Crystallogr. E, 64, 0656 (2008).
12. J. Dong, Z. Zhang, H. Zheng, M. Sun, Nanophotonics, 4, 472–490 (2015).
13. B. Lei, J. Wang, J. Li, J. Tang, Y. Wang, W. Zhao, Y. Duan, Opt. Express, 27, 20541–20557 (2019).
14. A. Hernanz, F. Billes, I. Bratu, R. Navarro, Biopolymer, 57, 187–198 (2000).
15. Z. P. Zheng, J. M. Gong, J. Terahertz Sci. Electron. Inform. Techn., 17, 425–438 (2019).
16. T. Chen, X. Wang, P. Han, W. Sun, S. Feng, J. Ye, Y. Xu, Y. Zhang, J. Phys. D: Appl. Phys., 52, 455101 (2019).
17. Q. Wu, X. C. Zhang, Appl. Phys. Lett., 67, 3523 (1995).
18. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, M. C. Payne, Z. Kristallogr., 220, 567–570 (2005).
19. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B, 46, 6671–6687 (1992).
20. B. Zhang, S. Li, C. Wang, T. Zou, T. Pan, J. Zhang, Z. Xu, G. Ren, H. Zhao, Spectrochim. Acta A: Mol. Biomol. Spectrosc., 190, 40–46 (2018).
Review
For citations:
Zheng Zh., Zeng F., Zhi Y., Zhu L. Terahertz Spectroscopy and Density Functional Theory Analysis of the Molecular Interactions in Crystalline Orotic Acid Monohydrate. Zhurnal Prikladnoii Spektroskopii. 2022;89(2):269-274.
Views: 195
Email this article 