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

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.