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Ab initio Study of Complexation Process between Poly(amido-amine) and Nano-Silicon Dioxide
Tao Jin*,Hai-liang Lü
Author NameAffiliationE-mail
Tao Jin* College of Material Science and Engineering, Shandong University of Science and Technology, Qingdao 266590, China jintaoqiao@163.com 
Hai-liang Lü College of Chemistry and Environmental Engeering, Shandong University of Science and Technology, Qingdao 266590, China  
Abstract:
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.
Key words:  Polyamidoamine, Activation energy, Transition state, Density functional theory
FundProject:
聚酰胺胺分子和纳米二氧化硅复合过程的从头计算
靳涛*,吕海亮
摘要:
通过密度泛函理论在气相条件下, 利用UB3LYP/6-311G(d)和HF/6-31G基组水平优化了过渡态的结构并寻找了能量最低点,发现酰胺氮和亚胺氧是最佳结合点,并分析了这些活性点的活化能大小以及≡Si+和≡SiO-基团和这些活性点的反应步骤,得出静电作用和离子配位效应是形成稳定复合物的主要因素,另外在形成稳定复合物过程中,亚胺氧转向作用和支链的大小和转向对降低整个复合物能量也起着重要的作用.
关键词:  聚酰胺胺,活化能,过渡态,密度泛函理论
DOI:10.1063/1674-0068/26/03/277-286
分类号: