Density Functional Theory on the Polymerization of Diaminofluorene

摘要

Density- functional theory (DFT) calculations on 2,7-diaminofluorene in order to understand the various possible mechanisms of growth, there are two possible mechanisms on it which involve the coupling of cationic radicals with another cationic radical or with a neutral oligomer. The electrochemical properties of this oligomer is understood, but until now there is very little known about the nature of the intermediates and the transition states leading to polymerization. The initial oxidation, forming stable intermediates, releasing protons and further oxidations are studied in terms of the charges distributions, energies changes in the geometry and vibrational frequencies have been calculated using DFT (B3LYP). Dramatic differences have been observed in the infrared band intensities of the cations compared to their neutral parents. Hydrogen bonding between DAF molecules in the crystal structure the direct comparison of theoretical calculations with experiment, so Hartree-Fock (HF) and Becke-Perdew density-functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.