环烷烃开环反应的理论动力学研究
Theoretical Kinetic Study of the Ring Opening of Cyclic Alkanes
摘要：
用量子化学方法研究了环丁烷、环戊烷和环己烷的气相单分子分解反应。一个双自由基的机制已设想为每个环烷烃，和形成的双自由基的分解的主要途径进行了研究，在CBS-QB 3理论水平。热化学数据（？H \degree f，S \degree，C \degree p）的结构。用过渡态理论导出了在600 ~ 2000 K温度范围内、1个大气压下所有基元反应的速率常数。这些值与文献中的少数数据进行了比较，并显示出相当好的一致性。
英文摘要：
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the main routes for the decomposition of the biradicals formed have been investigated at the CBS-QB3 level of theory. Thermochemical data (?H\degree f, S\degree, C\degree p) for all the involved species have been obtained by means of isodesmic reactions. Rate constants have been derived for all elementary reactions using transition state theory at 1 atm and temperatures ranging from 600 to 2000 K. These values have been compared with the few data available in the literature and showed a rather good agreement.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
