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

作     者：靳涛 吕海亮 

作者机构：山东科技大学材料科学与工程学院青岛266590 山东科技大学化学与环境工程学院青岛266590 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2013年第26卷第3期

页      面：277-286,I0003页

核心收录：

学科分类：07[理学] 0703[理学-化学] 0702[理学-物理学] 

基　　金：supported by the Shandong Province Higher School Science and Technology Fund grant supported in part by the Institute of Chemical Technology, Shandong University 

主　　题：Polyamidoamine Activation energy Transition state Density functionaltheory 

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.