二乙烯三胺吸收CO_2分子机理的半经验量子化学研究

Study on the Thermodynamics of Carbon Dioxide Absorption in Diethelenetriamonine by AM1 Semiemperical Quantumchemical Method

以半经验分子轨道的AM1方法计算出分子热力学参数,研究了二乙烯三胺吸收二氧化碳过程的热力学。二乙烯三胺吸收二氧化碳包括两个过程:靠分子间作用力的物理吸收和形成甲酸胺的化学吸收。在两个过程中,一个二乙烯三胺吸收两个二氧化碳分子在热力学上最为有利;氨基甲酸分子中羟基氢离子的电离,在质子受体(如水分子)存在下更为有力,与实验结果相一致。

The absorption of carbon dioxide in diethelenetriamonie（DETA） was studied by AM1 semiemperimental quantumchemical method in winmopac 7. 21. Some thermodynamic parameters related to the absorption process were obtained. The absorption of CO2 in DETA includes two steps： the physical absorption through molecular interaction between CO2 and DETA, and chemical absorption by formation of fumal amines. The two CO2 molecules absorbed by one DETA is faverable in the process and hydrogen ion dissociated from hydroxy group in formic amine is favorable in the present of proton acceptors（such as water molecules）,which is accord wellwith experimental results.