Citation: Bo Wu, Jingmeng Huang, Guizhen Tan, Zhifeng Hao, Guanghui Hu, Jiye Luo, Chengqiang Cui. DFT Study on the Structure and Properties of Hydantoin and Its Derivatives in the Alkaline Aqueous Solution[J]. Chemistry, ;2021, 84(6): 610-619. shu

DFT Study on the Structure and Properties of Hydantoin and Its Derivatives in the Alkaline Aqueous Solution

1.
School of Chemical Engineering and Light Industry, Guangdong University of Technology, Guangzhou, 510006
2.
School of Electromechanical Engineering, Guangdong University of Technology, Guangzhou, 510006

Corresponding author: Zhifeng Hao, haozf@gdut.edu.cn Chengqiang Cui, cqcui@gdut.edu.cn
Received Date: 13 October 2020
Accepted Date: 26 December 2020

Figures(6)

Hydantoin and its derivatives, which have strong complexing effects with various metal ions, are expected to replace cyanide as green electroplating complexing agents. Density functional theory (DFT) was used to study the reactivity of hydantoin and its derivatives. The solubility of these derivatives in water was studied by using the molecular polarity index and the percentage of polar surface area in the total area. The results of theoretical calculation were basically consistent with the experimental results reported previously and indicated that the studied molecules have good solubility in water and have significance for further study. Atomic charge, molecular electrostatic potential, composition of the main atoms for HOMO, average local ionization energy and condensed local softness were used to investigate the coordination ability of the atoms of the deprotonated molecules comprehensively. The results revealed that S atom in 2-thiohydantoin (TH) had the most negative atomic charge, showing strong electrostatic interactions with metal ions. In addition, the degree of difficulty for each derivative to reach the deprotonation state was predicted by dissociation constant. The topological analysis based on AIM showed that the molecular structure was stable, while the molecular dynamics simulation at 373K showed that the thermodynamic stability of 1, 3-dihydroxy methyl-5, 5-dimethyl hydantoin(DMDMH) was poor and other molecules' were good.
- Hydantoin,
- Density functional theory,
- Complexing agent,
- Molecular surface analysis
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沈阳化工大学材料科学与工程学院沈阳 110142