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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。
Quantum chemical method was used to calculate the structure and reaction interaction energies of triamino guanidine and glyoxal. The results show that during the reaction, the two nitrogen atoms on two imino groups in A molecule combine with two carbon atoms in B molecule to form an imidazolidine five - membered ring. At the same time, the original carbon atom in molecule B consists of sp ~ 2 Hybrid to sp ~ 3 hybrid. During the reaction, the sum of the molecular energy increments of A and B molecules due to structural changes is smaller than the absolute value of the interaction (attraction) energy of A and B molecules. Therefore, A and B molecules can combine to form C molecules.