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

作者：Jin Tao^*; Lu Hai liang

来源：Chinese Journal of Chemical Physics, 2013, 26(3): 277-286.

DOI：10.1063/1674-0068/26/03/277-286

• Polyamidoamine
• Activation energy
• Transition state
• Density functional theory

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.

• 出版日期2013-6
• 单位山东大学