Citation: Qiu-Yan ZHANG, Zhu-Yan HUANG, Yi LE, Xue ZOU, Zhi-Xu ZHOU, Chun-Shen ZHAO. Synthesis, Crystal Structure and DFT Study of 6-Hydroxybentazon[J]. Chinese Journal of Structural Chemistry, ;2020, 39(2): 269-278. doi: 10.14102/j.cnki.0254–5861.2011–2467 shu

Synthesis, Crystal Structure and DFT Study of 6-Hydroxybentazon

Qiu-Yan ZHANG ^{a, c} ,
Zhu-Yan HUANG ^{b, c} ,
Yi LE ^{b, c} ,
Xue ZOU ^d ,
Zhi-Xu ZHOU ^{b, c} ,
Chun-Shen ZHAO ^{b, c, e,,}

a.
School of Chemistry and Chemical Engineering, Guizhou University, Guiyang 550025, China
b.
School of Pharmaceutical Sciences, Guizhou University, Guiyang 550025, China
c.
Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang 550025, China
d.
Clinical Research Center, Affiliated Hospital of Guizhou Medical University, Guiyang 550001, China
e.
Key Laboratory of Guizhou for Fermentation Engineering and Biomedicine, Guiyang 550025, China

Corresponding author: Chun-Shen ZHAO, chunshenzhao@163.com
Received Date: 20 May 2019
Accepted Date: 6 September 2019

Fund Project: the Major Social Development Project SY20143054the Science and Technology Program of Guizhou Province [2017]1049the Science and Technology Cooperation Program of Guizhou Province LH20167442

Figures(4)

6-Hydroxybentazon, a metabolite of bentazon, was synthesized and characterized herein. The structure of the title compound 11 was verified by single-crystal X-ray crystallography. The optimized crystal structure as well as the HOMO and LUMO levels of the title compound was determined by density functional theory calculations at the B3LYP/6-311G(d, p) level.
- 6-hydroxybentazon,
- synthesis,
- crystal structure,
- DFT
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