The kinetics of the thermal isomerization of trimethylsilylcyclopropane in the temperature range of 689.5–751.1 K have been theoretically studied using Rice-Ramsperger-Kassel-Marcus (RRKM) theory and transition state theory (TST) in conjugation with CBS-QB3 calculations. Three possible reaction pathways are identified. Among them, the three-membered ring opening and hydrogen atom transfer to the carbon atom bonded to the SiMe₃ group and formation of the allyltrimethylsilane is the main reaction. Our calculated kinetic rate constants appear to be in excellent agreement with the available experimental data. The results show that the most abundant product derived from Trimethylsilylcyclopropane will be the (Z)-1-propenyltrimethylsilane under thermodynamic control, while the most favorable process is isomerization reaction of that reactant into the allyltrimethylsilane from a kinetic viewpoint. The regioselectivity of the reaction decreases with decreasing pressures and increasing temperatures. In proportion to greater barrier heights, pressures P > 10⁻⁴ bar are in general enough for confirming saturation of the calculated rate coefficients compared with the high-pressure limit of the RRKM rates.

使用莱斯-兰斯珀格-卡塞尔-马库斯（RRKM）理论和过渡态理论（TST）结合CBS-QB3计算，从理论上研究了三甲基硅烷基环丙烷在689.5–751.1 K温度范围内的热异构化动力学。确定了三种可能的反应途径。其中，三元开环和氢原子转移到与SiMe ₃基键合的碳原子上，并且形成烯丙基_三甲基硅烷是主要反应。我们计算出的动力学速率常数似乎与现有的实验数据非常吻合。结果表明，由三甲基硅烷基环丙烷衍生的最丰富的产物将是（Z）-1-丙烯基三甲基硅烷在热力学控制下，而从动力学的观点来看，最有利的方法是将该反应物异构化为烯丙基三甲基硅烷。反应的区域选择性随着压力降低和温度升高而降低。与更大的屏障高度成比例 ，与RRKM速率的高压极限相比，压力P  > 10 ^-4 bar通常足以确认计算出的速率系数饱和。