2-(4-甲氧羰基苯基)-5-硝基-6-羟基苯并噁唑的热分解机理及动力学  

Mechanism and kinetics of thermal decomposition for 2-(4-methoxycarbonylphenyl)-5-nitryl-6-hydroxybenzoxazole

作　　者：许王媛[1] 郭婷[1] 王学杰[1] 金宁人[2] 

机构地区：[1]浙江教育学院化学系,浙江杭州310012 [2]浙江工业大学化学工程与材料学院,浙江杭州310032

出　　处：《化学研究与应用》2008年第4期469-474,共6页Chemical Research and Application

基　　金：江苏省科技攻关重大项目(BE2006077);浙江省大学生科技创新项目资助

摘　　要：The thermal decomposition of 2-(4-methoxycarbonylphenyl)-5-nitryl-6-hydroxybenzoxazole(MNB) in N2 atmosphere was studied by thermogravimetry(TG) and differential thermogravimetry(DTG).It is a sequential process.The molecular bond orders were calculated by GAMESS method and the IR spectra of MNB and its intermediates in thermal decomposition at various temperatures were determined.The mechanism of the thermal decomposition has been discussed,the C-N bond breakdown and the nitro group elimination occurred in the initial step of the decomposition.The thermal decomposition kinetic parameters such as apparent activation energy E=115.5kJ·mol-1,pre-exponential factor A = 1.698×1010 min-1 and apparent reaction order n = 0 were obtained according to test data.The thermal decomposition of 2-（4-methoxycarbonylphenyl）-5-nitryl-6- hydroxybenzoxazole （MNB） in N2 atmosphere was studied by thermogravimetry （TG） and differential thermogravimetry （DTG）. It is a sequential process. The molecular bond orders were calculated by GAMESS method and the IR spectra of MNB and its intermediates in thermal decomposition at various temperatures were determined. The mechanism of the thermal decomposition has been discussed, the C-N bond breakdown and the nitro group elimination occurred in the initial step of the decomposition. The thermal decomposition kinetic parameters such as apparent activation energy E = 115.5kJ·mol^-1 , pre-exponential factor A = 1. 698 × 10^10 min^-1 and apparent reaction order n = 0 were obtained according to test data.

关 键 词：2-(4-甲氧羰基苯基)-5-硝基-6-羟基苯并噁唑(MNB) 量子化学计算 键级 热分解机理与动力学 

分 类 号：O643.12[理学—物理化学]