Ab initio calculation for isomerization reaction kinetics of nitrobenzene 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 calculation for isomerization reaction kinetics of nitrobenzene isomers (PDF)
- 发表刊物：
- Chem Phys Lett
- 摘要：
- The potential energy surface (PES) of nitrobenzene isomers has been built by CCSD(T)/CBS methods. The geometries of isomers and transition states (TSs) are optimized at BHANDHLYP/6-311++ G (d, p) level. Sixteen isomers and fifteen isomerization reactions of nitrobenzene were found. The rate constants for the isomerization reactions are calculated and compared according to different types of isomerization. The rate constants and activation energies (Ea) of all reactions are fitted using a qusi-Arrhenius equation. Branching ratios of the nitrobenzene isomerization reactions and the previously reported decomposition reactions are compared and the isomerization to C6H5O-NO followed by cleavage of O–NO dominates the decomposition of nitrobenzene at low temperature.
- 合写作者：
- Gao ZQ, Yang M, Tang CL, Yang FY, Fan XS, Yang R, Huang ZH
- 卷号：
- 2019, 715: 244-251
- 页面范围：
- 244-251
- 是否译文：
- 否
- 发表时间：
- 2019-01-20