Ab initio Study of Complexation Process between Poly（amido-amine） and Nano-Silicon Dioxide  

聚酰胺胺分子和纳米二氧化硅复合过程的从头计算

作　　者：靳涛[1] 吕海亮[2] 

机构地区：[1]山东科技大学材料科学与工程学院,青岛266590 [2]山东科技大学化学与环境工程学院,青岛266590

出　　处：《Chinese Journal of Chemical Physics》2013年第3期277-286,I0003,共11页化学物理学报（英文）

摘　　要：To understand better the molecular-level details of ≡Si＋ （SC） or ≡SiO- （SOA） ion group to -NH2 teminated poly（amido-amine） dendrimers in the gas phase, density functional theory is used to optimize the minimum energy and transition state structures with UB3LYP/6- 311G（d） and HF/6-31G levels. The tertiary amine nitrogen and the amide oxygen are found to be the most favorable binding sites. The activation energies of the different active sites and the reaction steps of SC and/or SOA ion group and the amide sites are also analyzed. The stable compounds are formed via the electrostatic interaction and the coordination effect. The orientation of the amide O and the rotation of the branches minimizes the energy of the whole system.

关 键 词：POLYAMIDOAMINE Activation energy Transition state Density functionaltheory 

分 类 号：O6[理学—化学]