Structure, Antibacterial Activity and Theoretical Study of the Forming Mechanism of Compound [(5-Methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-thiophen-2-yl-methylene] Thiosemicarbazide  

作　　者：朱华玲 朱金花 黄治强 吕丽娟 尉震 

机构地区：[1]Department of Basic Science,Tianjin Agricultural College [2]Meteorological Service Center of Shanxi Province

出　　处：《Chinese Journal of Structural Chemistry》2014年第9期1275-1280,共6页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(No.81303306);Natural Science Foundation of Tianjin(No.14JCQNJC06300);Science Development Foundation of Tianjin Agricultural College(No.2011N06)

摘　　要：A new thiosemicarbazone compound derived from 1-phenyl-3-methyl-4-（2-thenoyl） pyrazolone-5 （HPMTP） and thiosemicarbazide has been synthesized and characterized by IR, H- NMR, MS, elemental analysis, UV and single-crystal X-ray diffraction. The compound crystallizes in monoclinic system, Cc space group with a = 7.5925（8）, b = 20.263（2）, c = 11.4669（13） A, r= 107.825（8）°, V = 1679.5（3） A3, Z = 4, R = 0.0316 and wR = 0.0687. The results of antibacterial activity test against Escherichia coli and Bacillus subtilis indicate that the compound possesses the same antibacterial activity as the contrast （Norfloxacin）. Theoretical study of the forming mechanism to the title compound at the RHF/6-31G（d） level shows that there are two steps. The distal amino group of thiosemicarbazide is added to the 4-carbonyl group of HPMTP which forms TM. Then a dehydration reaction occurs in TM and generates a stable product PC.A new thiosemicarbazone compound derived from 1-phenyl-3-methyl-4-（2-thenoyl） pyrazolone-5 （HPMTP） and thiosemicarbazide has been synthesized and characterized by IR, H- NMR, MS, elemental analysis, UV and single-crystal X-ray diffraction. The compound crystallizes in monoclinic system, Cc space group with a = 7.5925（8）, b = 20.263（2）, c = 11.4669（13） A, r= 107.825（8）°, V = 1679.5（3） A3, Z = 4, R = 0.0316 and wR = 0.0687. The results of antibacterial activity test against Escherichia coli and Bacillus subtilis indicate that the compound possesses the same antibacterial activity as the contrast （Norfloxacin）. Theoretical study of the forming mechanism to the title compound at the RHF/6-31G（d） level shows that there are two steps. The distal amino group of thiosemicarbazide is added to the 4-carbonyl group of HPMTP which forms TM. Then a dehydration reaction occurs in TM and generates a stable product PC.

关 键 词：synthesis STRUCTURE antibacterial activity forming mechanism 

分 类 号：O621.13[理学—有机化学]