2,4-二胺-s-三嗪环分子间协同作用的研究

Study on Cooperativity Effect of 2,4-Diamine-s-triazine

本文在高精度的X3LYP/6-311++G**水平上,对2,4-二胺-s-三嗪环分子构成的线性氢键多聚体体系的协同作用进行了理论研究。计算结果表明,相比于二聚体,多聚体体系中的氢键长度变化非常小,且均为典型的氢键作用;氢键存在着明显的方向性。线性多聚体的形成,会影响2,4-二胺-s-三嗪环分子中胺基N和H原子的电荷分布,从而进一步影响氢键的强度。在本研究体系中,因形成氢键的分子个数不同,协同作用表现出不同的效应,且这种效应较小,对晶体的排列和自组装过程的影响很小。

The cooperativity effect of the linear hydrogen bond systems of 2,4-diamine-s-triazine ring molecules was studied theoretically at the high level of X3 LYP/6-311++G** method. The calculation results showed that the distance changes of hydrogen bonds in multimer systems were very small when compared with that of in dimer, and they all belonged to typical hydrogen bonds. The hydrogen bonds showed obvious directionality. The formation of linear multimers affected the charge distribution of the N and H atoms in amine in 2,4-diamine-s-triazine ring molecule, therefore further affecting the strength of the hydrogen bond. In our study system, the cooperativity energy showed different effects due to the difference in the number of molecules forming hydrogen bonds. This effect was small and had little effect on the arrangement of crystals and self-assembly process.