Ab Initio kinetics for isomerization reaction of normal-chain hexadiene isomers (PDF)
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- Ab Initio kinetics for isomerization reaction of normal-chain hexadiene isomers (PDF)
- 发表刊物：
- Chemical Physics Letters
- 摘要：
- The ground-state potential energy surface (PES) of isomerization philosophy of ten normal-chain hexadiene isomers is computed by density functional methods using the geometries optimized at B3LYP/6-311++G (d, p) level of theory. These detailed reaction pathways are used to calculate the rate constants for the unimolecular isomerization reactions by transition state theory (TST) in the temperature range of 500 – 2500 K. Difference of rate constant between each hexadiene isomer is interpreted through the PES and Ḣ atom transfer, and only 2,4-hexadiene readily fulfills cis-cis to trans-trans conformation conversion. All the conversions are kinetically interpreted from the PES and ST geometry.
- 合写作者：
- Yang FY, Deng FQ, Pan YS, Zheng P, Tian ZM, Zhang YJ, Huang ZH
- 卷号：
- 2016, 663: 66-73
- 页面范围：
- 66-73
- 是否译文：
- 否
- 发表时间：
- 2016-10-16