Synthesis,Crystal Structure and DFT Study of 6-Hydroxybentazon |
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| Authors: | ZHANG Qiu-Yan HUANG Zhu-Yan LE Yi ZOU Xue ZHOU Zhi-Xu ZHAO Chun-Shen |
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| Institution: | School of Chemistry and Chemical Engineering, Guizhou University, Guiyang 550025, China;Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang 550025, China;School of Pharmaceutical Sciences, Guizhou University, Guiyang 550025, China;Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang 550025, China;Clinical Research Center, Affiliated Hospital of Guizhou Medical University, Guiyang 550001, China;School of Pharmaceutical Sciences, Guizhou University, Guiyang 550025, China;Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang 550025, China;Key Laboratory of Guizhou for Fermentation Engineering and Biomedicine, Guiyang 550025, China |
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| Abstract: | 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 B3 LYP/6-311 G(d, p) level. |
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