Abstract
ABSTRACTThe density functional theory (DFT) calculations are applied to the series of 9,10-ter-anthrylene-ethynylene derivatives being in neutral, cationic and anionic charge states to gain insight into their conformational properties, frontier orbitals, ionization potentials (IP), electron affinity (EA) and reorganizations energies. The evolution of intramolecular transfer integrals are investigated within the energy-splitting in dimer (ESD) model using the intermediate neglect of differential overlap (INDO) semi-empirical method, the oscillating behavior is observed both for electrons and holes charge carriers. The computed results are reasonably consistent with data of available experimental and theoretical studies.
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