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Vol. 24 No. 6 (2012): Vol 24 Issue 6

Synthesis, Structure and DFT Calculation of Chlorimuron-ethyl

Pei-Quan Chen
Dongguan Institute of Environmental Sciences, Dongguan 523000, P.R. China
Cheng-Xia Tan
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P.R. China
Jian-Quan Weng
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P.R. China
Xing-Hai Liu
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P.R. China

Corresponding Author(s) : Xing-Hai Liu

xhliu@zjut.edu.cn

Asian Journal of Chemistry, Vol. 24 No. 6 (2012): Vol 24 Issue 6

Abstract

The commercial herbicide chlorimuron-ethyl (C15H15ClN4O6S, Mr = 414.82) was synthesized and its structure was studied by X-ray diffraction. The crystals are triclinic, space group P-1 with a = 7.831(3), b = 12.324(5), c = 20.242(8) Å, a = 94.941(7), b = 97.426(7), g = 93.658(7)º. Theoretical calculation of chlorimuron-ethyl was carried out with B3LYP/6-31G (d,p). The full geometry optimization was carried out using 6-31G(d,p) basis set and the frontier orbital energy. This result is in accord with the result analyzed by the Frontier molecular orbital theory.

Keywords

Therotical calculations Crystal structure ALS Chlorimuron-ethyl
(1)
Chen, P.-Q.; Tan, C.-X.; Weng, J.-Q.; Liu, X.-H. Synthesis, Structure and DFT Calculation of Chlorimuron-Ethyl. ajc 2012, 24, 2808-2810.
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