HF与HOBO反应速率常数的TST理论研究  

Theoretical investigation on the reaction rate constant of HF with HOBO from the TST method

作　　者：于海涛[1] 

机构地区：[1]黑龙江大学化学化工与材料学院,哈尔滨150080

出　　处：《黑龙江大学自然科学学报》2008年第6期823-826,共4页Journal of Natural Science of Heilongjiang University

基　　金：国家自然科学基金资助项目(20301006)

摘　　要：应用密度泛函理论对HF与HOBO的反应通道和反应机理做了详细的研究,并利用TST方法对所获得的主要反应通道进行了动力学分析。结果表明,HF分子对HOBO分子的进攻反应以生成中间体然后再断键而生成产物FBO+H2O的过程为主要通道,而经过四元环过渡态进行的一步反应是一个次要反应通道。结果也提供了拟合后随温度变化三个反应通道的Arrhenius速率常数表达形式。Reaction mechanism and pathways were investingated by density functional theory method, which kinetic rate constants of primary reaction channesl were also obtained by conventional transition state theory. The calculated results indicate that the attack reaction pathway of HF on the HOBO molecule with the formation of intermediates and subsequent bond rupture leading to products FB0 ＋ H2O can be considered as the primary reaction channel. Furthermore, the one -step pathway via a four- membered ring transition state can be found to be a secondary reaction channel. Also, the fitted Arrhenius expressions as a function of temperature were also given.

关 键 词：反应机理 HF分子 HOBO分子 反应速率常数 TST方法 

分 类 号：O641.12[理学—物理化学]