Citation: ZHANG Qin, CHEN Tao. Study on Weak Interaction of Terahertz Spectra for Crystalline Hypoxanthine and Allopurinol[J]. Chinese Journal of Analytical Chemistry, ;2020, 48(8): 1058-1066. doi: 10.19756/j.issn.0253-3820.191732 shu

Study on Weak Interaction of Terahertz Spectra for Crystalline Hypoxanthine and Allopurinol

ZHANG Qin ,
CHEN Tao

School of Electronic Engineering and Automation, Guilin University of Electronic Technology, Guangxi Key Laboratory of Automatic Detecting Technology and Instruments, Guilin 541004, China

Received Date: 12 December 2019
Revised Date: 19 May 2020

Fund Project: This work was supported by the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China (Nos. 2018GXNSFAA281167, 2018GXNSFAA138093) and the National Natural Science Foundation of China (No. 61841502).

The terahertz (THz) spectra of hypoxanthine and allopurinol samples were measured by THz time-domain spectroscopy (THz-TDS) in the range of 0.1-2 THz at room temperature. The geometry structures of these two samples were optimized using density functional theory (DFT). The low frequency vibrations of molecular group for these two samples were assigned using the potential energy distribution (PED) analysis. The spectral dispersion characteristics of samples were qualitatively analyzed by the energy decomposition analysis based on molecular forcefield (EDA-FF) method. PED analysis results showed that the vibration modes of the hypoxanthine cluster were all dihedral angle torsion, while allopurinol cluster were bond angle bending and dihedral angle torsion. EDA-FF data and atomic coloring diagrams indicated that the weak interaction types of the two clusters were dominated by electrostatic, while the amount of hydrogen bonds in allopurinol system were double compared with hypoxanthine, and the dispersion was mainly reflected on the donor and acceptor atoms that directly interacted with hydrogen bonds. The combination of DFT, PED and EDA-FF methods provided a valuable reference for the further study of intermolecular non-bonded interaction and biomolecules with structural similaritield
- Hypoxanthine,
- Allopurinol,
- Terahertz time-domain spectroscopy,
- Weak interaction,
- Energy decomposition analysis based on forcefield
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