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Interaction Mechanism of Nano-silicon Dioxide Modified by Poly(amidoamine) Dendrimers
Tao Jin*,Xiao-yu Li
Author NameAffiliationE-mail
Tao Jin* College of Material Science and Engineering, Shandong University of Science and Technology, Qingdao 266590, ChinaCollege of Material Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China  
Xiao-yu Li College of Material Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China jintaoqiao@163.com 
Abstract:
To gain insight into the attachment of ≡Si+ (SC) ion (regarded as guest) to the lowest generation, NH2-terminated poly(amidoamine) (PAMAM) dendrimers (regarded as host) in the liquid phase, density functional theory is used to investigate the structures and energetics of the host-guest complex. The effect of solvent on the structures and energetics is also investigated. Various initial configurations of the ion bound to PAMAM are tested, and two stable conformers are found, i.e, types A (≡Si+ is bound to the amine site) and C (≡Si+ is bound to the amide site). Types A and C are the most stable due to the chemical bond formations of Si-No(amine nitrogen atoms) and Si-O, respectively. The IR spectra for the lowest energy conformers are thoroughly analyzed and compared with the available experimental data.
Key words:  Poly(amidoamine), Nano-silicon dioxide, Configuration, Density functional theory
FundProject:
聚酰胺改性纳米二氧化硅的作用机理
靳涛,李效玉*
摘要:
探讨了≡Si+离子(客体) 同以NH2为末端的聚酰胺胺(PAMAM)大分子(主体)在液相条件下的作用机制,利用密度泛函理论研究了主客体所形成的复合物的结构和能量性质,并考察了溶剂对结构和能量的影响. 通过对复合物的几种可能构型进行优化分析,得出两种构型最稳定,类型A(≡Si+键合在酰胺活性点)和类型C(≡Si+键合在亚胺活性点). 类型A和C之所以最稳定是因为它们各自形成了Si-No和Si-O化学键. 通过对最稳定构型红外计算分析发现理论值和实验值比较相符.
关键词:  聚酰胺胺,纳米二氧化硅,构型,密度泛函理论
DOI:10.1088/1674-0068/25/05/592-604
分类号: