Interaction mechanisms between poly(amido-amine) and nano-silicon dioxide
Article first published online: 5 JUL 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 8, pages 1213–1224, 15 April 2013
How to Cite
Jin, T., Li, X. and Sun, H. (2013), Interaction mechanisms between poly(amido-amine) and nano-silicon dioxide. Int. J. Quantum Chem., 113: 1213–1224. doi: 10.1002/qua.24260
- Issue published online: 6 MAR 2013
- Article first published online: 5 JUL 2012
- Manuscript Accepted: 6 JUN 2012
- Manuscript Revised: 5 JUN 2012
- Manuscript Received: 7 APR 2012
- Fundamental Research Funds for the Central Universities. Grant Number: ZY1108
- Shandong Province Higher School Science and Technology. Grant Number: J11LD11
- nano-silicon dioxide;
- configuration density functional theory
To gain insight into the attachment of Si+ (SC) and SiO− (SOA) ions (regarded as guests) to the lowest generation, NH2-terminated poly(amidoamine) (PAMAM) dendrimers (regarded as host) in the gas phase, density functional theory is used to investigate the structures and energetics of the complexes with B3LYP/6-31+G (d) and HF/6-31G basis sets. The initial parameters are obtained through the initial optimizations at the HF level using the most basic STO-3G basis set. Various initial configurations of the ions bound to PAMAM are tested, and four stable conformers are found, i.e., types A to D. Types 1A and 2C are the most stable due to the chemical bond formations of SiN° and SiO, respectively. For type B, SC coordination to amide O sites occurs via electrostatic induction. For type D, SOA coordination to amide hydrogen and amine hydrogen sites occurs via hydrogen bond interaction. Spatial hindrance, electrostatic induction force, and hydrogen-bond interaction play important roles in the complexation process. © 2013 Wiley Periodicals, Inc.
This article was published online on 5 July 2012. An error was subsequently identified. This notice is included in the online and print version to indicate that both have been corrected on 3 August 2012.