Theoretical study of abstraction and addition reactions of 2,4,4-trimethyl-1-penrene with H and O(3) radical (PDF)
点击次数：
发布时间：2025-04-30
发布时间：2025-04-30
论文名称：Theoretical study of abstraction and addition reactions of 2,4,4-trimethyl-1-penrene with H and O(3) radical (PDF)
发表刊物：Energy and Fuels
摘要：The calculation of rate constants of addition and abstraction reactions of 2,4,4-trimethyl-1-pentene with H and O(3P) were conducted by conventional transition state theory (TST) and canonical variational transition state theory (CVT). Potential energy surfaces of reactions were calculated at DLPNO-CCSD(T)/cc-pVTZ//M06-2X/6-311G(d,p) as well as the CCSD(T)/6-311++G(d,p)//M06-2X/6-311(d,p) level. Moreover, quantum mechanical effects were determined by multidimensional small-curvature tunneling (SCT) and zero-curvature tunneling (ZCT) methods. 2,4,4-trimethyl-1-pentene contains primary and secondary allylic, alkylic, and vinylic H atoms. It also contains addition reactions into central and terminal carbon atoms channels. As the results indicated that allylic H abstraction channels dominate the overall H abstractions resulting from the lower barriers. In addition, radical added into terminal carbon dominates the addition reactions. The branching ratio is more than 72% above 1500 K for H abstraction and more than 90% below 500 K for H addition reactions.
合写作者：Yin GY, Hu EJ, Li XJ, Ku JF, Gao ZH, Huang ZH
卷号：2018, 32(11): 11831-11842
页面范围：11831-11842
是否译文：否
发表时间：2018-11-20