三氨基胍与乙二醛反应相互作用能的理论研究

Theoretical study on the interaction energy for the reaction of triaminoguanidine and glyoxal

采用量子化学方法详细计算了三氨基胍与乙二醛反应中各分子的结构,反应相互作用能。计算结果表明,反应过程中A分子中2个亚氨基上的氮原子分别与B分子中的2个碳原子结合形成一个咪唑烷五员环,同时,原来B分子中的碳原子由sp^2杂化转变为sp^3杂化。反应过程中A和B分子由于结构变化造成的分子能量增量之和小于A和B分子相互作用(吸引)能的绝对值,因此,A和B分子可以结合生成C分子。

In the present work, the reaction of triaminoguanidine and glyoxal was studied by the quantum chemical method. All molecular structures and the interaction energy in the reaction were calculated. The results indicate that the nitrogen atoms in molecule A combine with the carbon atoms in molecule B to form a five-membered ring. The carbon atoms in molecule B changed their hybrid types from sp2 to sp3. In the reaction, the sum of increasing energies resulting from the structures ehanges of the molecules A and B was littler than the absolute value of their interaction energy. It is illustrated that the molecule A can react with molecule B to form molecule C.