氮川三乙酸的脱水反应机理  

Process of dehydration of nitrilotriacetic acid

作　　者：唐新村[1] 陈静波[1] 贾殿赠[2] 罗卓[1] 李连兴[1] 曾智文[1] 肖元化[1] 

机构地区：[1]中南大学化学化工学院,湖南长沙410083 [2]新疆大学化学化工学院,新疆乌鲁木齐830046

出　　处：《中南大学学报（自然科学版）》2010年第2期446-449,共4页Journal of Central South University:Science and Technology

基　　金：国家自然科学基金资助项目(20676152)

摘　　要：运用量子化学密度泛函理论(DFT),在B3LYP/6-311++G(d,p)的计算水平上研究氮川三乙酸(NTA)的脱水反应机理。通过对反应物、过渡态和产物进行优化,对频率和自然键轨道进行分析,得到对应的稳定构型;频率分析结果表明过渡态只存在1个虚频,并通过振动分析和内禀反应坐标对过渡态进行确认。运用Gaussian03程序进行计算。研究结果表明:氮川三乙酸脱水反应的微观途径为NTA→TS→P+H2O,其所需活化能为163kJ/mol,反应物和产物的能量差为69kJ/mol,该反应为吸热反应;采用经典过渡态理论计算得到反应的速率常数为5.825×10-16s-1。Quantum chemistry density functional theory （DFT） on the level of B3LYP/6-311＋＋G （d, p） calculations is used to study the dehydration reaction mechanism of nitrilotriacetic acid （NTA）. The corresponding stable configuration was gotten by optimizing the reactants, the transition state and the product, and analyzing the frequency and the natural bond orbital. Frequency analysis results of the transition state show that there is only one virtual band, and it is confirmed by analysis of the vibration and the intrinsic reaction coordinate. The results from the Gaussian03 calculation show that： NTA dehydration reaction as a means of microcosm is NTA→TS→P＋H2O. The activation energy required and the energy of the reaction product are 160.206 0 and 68.961 3 kJ/mol, respectively. The reaction is endothermic reaction. The reaction rate constant is calculated to be 5.825 × 10^-16 s^-1 using classical transition state theory.

关 键 词：氮川三乙酸 反应机理 密度泛函理论 过渡态 

分 类 号：O641.12[理学—物理化学]