| 摘要: |
| 收集了30种伯、仲胺,5种叔胺与CO2的反应速度数据,发现胺的质子化常数(pKa)和空间位阻系数(-Es)与反应速度有密切的关系。进而建立了BP神经网络进行计算,结果证明反应速度常数k2与pKa、-Es之间有着较好的相关性。此神经网络可作为预测反应速度常数的有效工具。 |
| 关键词: 胺 CO2 反应速率常数 空间位阻 pKa |
| DOI： |
| 分类号:O643.12 |
| 基金项目: |
|
| Research on Relationships between Structure of Amine and Its Reaction Rate with CO2 |
|
Wang Lu, Yang Jingyi, Xu Xinru
|
|
Petroleum Processing Research Center,East China University of Science and Technology,Shanghai 200237).
|
| Abstract: |
| The intimate connection between protonation constant(pKa), sterically hindered constant(-Es)of amine and its reaction rate with CO2 was found from the reaction rate data of 30 primary and secondary amines, 5 tertiary amines with CO2. The relationship was proved by BP Neural Net. The net could be a reliable tool for forecasting the reaction rate constant. |
| Key words: amine CO2 reaction rate constant sterically hindered pKa |
