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Crystal structure,DFT theoretical study and herbicidal activity of novel 1,2,4-triazole compound containing cyclopropyl group
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نویسنده
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sun g.-x. ,yang m.-y. ,zhao w. ,sun z.-h. ,wu h.-k.
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منبع
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journal of the chemical society of pakistan - 2015 - دوره : 37 - شماره : 3 - صفحه:567 -573
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چکیده
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A novel 1,2,4-triazole compound was synthesized and the chemical structure was confirmed by 1h nmr,ms and elemental analyses. the crystal structure of the 1,2,4-triazole (c13h14fn3s,mr = 263.33) has been determined by single-crystal x-ray diffraction. the compound crystallizes in the monoclinic system,space group p2(1)/c with a = 7.5179(15),b = 19.638(4),c = 8.4922(17)å,α = 90°,β = 98.11(3)°,γ = 90°,v = 1241.2(4)å3,z = 4,. the herbicidal activity of 1,2,4-triazole was determined and the results showed the title compound displayed excellent herbicidal activity. theoretical calculations of 1,2,4-triazole was carried out with b3lyp/6-31g (d,p) approximation. the optimized geometric parameters obtained by using dft method show the best agreement with the experimental data. © 2015,chemical society of pakistan. all rights reserved.
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کلیدواژه
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4-triazole; Cyclopropyl; Herbicidal activity; Synthesis; Theoretical calculation
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آدرس
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school of chemical and biological engineering,yancheng institute of technology,yancheng, China, college of chemical engineering and materials science,zhejiang university of technology,hangzhou, China, college of chemical engineering and materials science,zhejiang university of technology,hangzhou, China, college of chemical engineering and materials science,zhejiang university of technology,hangzhou, China, college of chemical engineering and materials science,zhejiang university of technology,hangzhou, China
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Authors
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