2-(4-羧基苯基)-5-氨基-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-carboxylphenyl)-5-amino-6-hydroxybenzoxazole

作　　者：许王媛[1] 王学杰[1] 金宁人[2] 

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

出　　处：《科技通报》2008年第6期747-751,757,共6页Bulletin of Science and Technology

基　　金：江苏省科技攻关重大项目(BE2006077)

摘　　要：采用热重法(TG)和微分热重法(DTG)研究了2-(4-羧基苯基)-5-氨基-6-羟基苯并噁唑(CAB)在氮气氛或氧气氛中的热分解过程,CAB在氮气氛中的热分解过程是一个四阶段过程。运用量子化学从头计算法软件GAMESS计算了CAB分子的键级,测定了CAB及其在热分解过程中不同阶段产物的红外光谱,并由此得出CAB在氮气氛中的热分解机理;根据CAB在不同升温速率下的热重曲线数据计算出其特征热分解反应动力学表观失重活化能(E)和指前因子(A)。The thermal decomposition of 2- （4-carboxylphenyl）-5-amino-6- hydroxybenzoxazole （CAB） was studied by thermogravimetry （TG） and differential thermogravimetry （DTG） ,it is a four stages process. The molecular bond orders were calculated by GAMESS method and the IR spectra of CAB and its intermediates in thermal decomposition at various temperatures were determined. The mechanism of the thermal decomposition has been discussed. The parameters of thermal decomposition kinetics for CAB, such as activation energy （E） and pre-exponential factor （A） were obtained by thermogravimetry.

关 键 词：2-(4-羧基苯基)-5-氨基-6-羟基苯并噁唑(CAB) 量子化学计算 热分析 热分解机理与动力学 TG DTG 

分 类 号：O641[理学—物理化学]