Kinetics of H-abstraction and addition of 2,4,4-trimethyl-2-pentene by OH rodical (PDF)
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- Kinetics of H-abstraction and addition of 2,4,4-trimethyl-2-pentene by OH rodical (PDF)
- 发表刊物：
- Chem Phys Lett
- 摘要：
- 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.
- 合写作者：
- Yin GY, Hu EJ, Gao ZH, Yang FY, Huang ZH
- 卷号：
- 2018, 696:125-134
- 页面范围：
- 125-134
- 是否译文：
- 否
- 发表时间：
- 2018-03-16