Modification of optoelectronic properties of conjugated oligomers due to donor/acceptor functionalization: DFT study
نویسندگان
چکیده
A comprehensive DFT study of a set of oligo(p-phenylene vinylene) molecules is performed to understand the structural and electronic changes upon functionalization. These changes are rationalized within a model considering frontier molecular orbitals of the p-conjugated system and r-bonding orbital by which the functional group is attached to the host molecule. Two simple scalar quantum chemical descriptors are shown to correlate with optoelectronic properties of the functionalized molecule: the electronegativity and the relative electric dipole moment of the smallest p-closed shell subsystem containing the functional group and the terminal segment of the host molecule (phenyl). Both descriptors correlate linearly with the empirical Hammett rp constant for a set of 24 functional groups. Comparison with available experimental data on UV–vis absorption and cyclic voltammetry is made. Observed structural changes reflect changes in the electronic density. 2016 Elsevier B.V. All rights reserved.
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