Density-functional theory (DFT) calculations on 2,7 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 very little known about the nature of the intermediates and the transition states leading to polymerization. The initial oxid forming stable intermediates, releasing protons and further oxidations are studied in terms of the charges changes in the geometry and vibrational frequencies have been calculat been observed in the infrared band intensities of the cations compared to their neutral parents. DAF molecules in the crystal structure the direct comparison of theoretical calculations with experiment, so Hartree and Becke-Perdew density-functional theory (DFT) calculations are used as benchmarks for the semiempirical and molecular mechanics results.
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