胺分子结构与CO2反应速度常数关系的研究
Research on Relationships between Structure of Amine and Its Reaction Rate with CO2
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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。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.
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