卤键驱动的三元/四元大环自组装的研究

Halogen-bond Driven Self-assembly of Triangular/quadrilateral Macrocycles

使用混合密度泛函PBE1PBE方法,在DGDZVP和DGDZVP-pp基组水平上研究了卤键驱动的(C3H2NI)n,(C5H2NI)n,(C5H4NI)n,(C7H4NI)n(n=3,4)进行自组装的结构与性质.结果表明:每个单体分子中静电势的极大值均位于碘原子处,静电势的极小值均位于氮原子处;增长碳链长度、增加自组装分子的个数可以使卤键的键长变短,键角更加趋近于180°,从而使卤键的强度增加,所形成的复合物更加稳定;溶剂的极性越大,复合物相对越不稳定;电子密度拓扑分析显示N…I之间所形成的卤键属于闭壳层的非共价相互作用.

Halogen-bond driven(C3H2NI)n,(C5H2NI)n,(C5H4NI)n,(C7H4NI)n(n=3,4)triangular/quadrilateral macrocycles were studied at the DGDZVP and DGDZVP-pp basis levels by using the mixed density functional PBE1PBE method.The results show that the maximum value of electrostatic potential in each monomer molecule is located at the iodine atom,and the minimum value at the nitrogen atom,lengthening the carbon chain or increasing the number of the molecules will shorten the length of halogen bond,and make the bond angle closer to 180°,increase the strength of halogen bond.Then the corresponding complex will also be more stable;in addition,the more polarity of the solvent is,the less stable the complex is.Topological analysis of electron density shows that N…I bonging is closed-shell noncovalent interaction.