The kinetics of H abstraction and addition reactions of 2,4,4-trimethyl-2-pentene by OH were determined by traditional and canonical variational transition state theory, with potential energy surfaces calculated at DLPNO-CCSD(T)/cc-pvtz//BHANDHLYP/6-311G(d,p) and CCSD(T)/6-311++G(d, p)//BHANDHLYP/6-311G(d,p) level. In addition, tunneling effects were corrected by zero-curvature and small-curvature and the microcanonical multidimensional tunneling methods. Results reveal that allylic H abstraction, with low energy barrier, dominants H abstraction reactions, which undergoes both indirect and direct channels. Moreover, OH addition reactions with submerged barriers exhibit negative temperature dependence. H abstraction reactions are significant above 750 K, while addition reactions are more important below 400 K.

通过传统的和规范的变分过渡态理论确定OH提取H和2,4,4-三甲基-2-戊烯加成反应的动力学，势能面计算为DLPNO-CCSD（T）/ cc-pvtz / / BHANDHLYP / 6-311G（d，p）和CCSD（T）/ 6-311 ++ G（d，p）// BHANDHLYP / 6-311G（d，p）水平。此外，通过零曲率和小曲率以及微规范多维隧穿方法校正了隧穿效应。结果表明，具有低能垒的烯丙基H提取占主导地位的H提取反应，该反应既经历间接途径又经历直接途径。此外，具有浸没式阻挡层的OH加成反应显示出负温度依赖性。高于750 K时，H的抽象反应非常重要，而低于400 K时，加成反应则更为重要。