CAJ | 학술논문

对于一系列配位化合物CH2LiX(X=F, Cl),根据统计热力学和含Wigner校正的Eyring过渡态理论(TST),计算了热力学函数、平衡常数、速率常数、阿仑尼乌斯指前因子A(100-1700K).从这些结果来看,不同构型的稳定性是随实验温度变化的.两种构型可能在某一温度共存.这一结果是不同于仅通过电子结构能所作出的推断的.
대우일계렬배위화합물CH2LiX(X=F, Cl),근거통계열역학화함Wigner교정적Eyring과도태이론(TST),계산료열역학함수、평형상수、속솔상수、아륜니오사지전인자A(100-1700K).종저사결과래간,불동구형적은정성시수실험온도변화적.량충구형가능재모일온도공존.저일결과시불동우부통과전자결구능소작출적추단적.
For a serial carbenoid, CH2LiX, thermodynamics and Eyring transition state theory (TST) with Wigner correction are used to compute their thermodynamic functions, equilibrium constants, rate constants and A factors, from 100K to 1700K. From these results, the stabilities of the isomers vary with temperature, two isomers may coexist at some temperature, which is contrary to the conclusion that made only based on electronic structure energy.