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The effect of fluorine substitution on the molecular structure, crystal packing, and n-type semiconducting properties of a set of poly(arylene-ethynylene) polymers based on alternating thiadiazole and phenyl units linked through ethynylene groups has been studied by means of Density Functional Theory. As a result, an enlargement in the interplanar distance between cofacial polymer chains, as well as a decrease of the electronic coupling and electron mobility is predicted. On the other hand, fluorination could facilitate electron injection into the material. A polymer containing both alkoxy pendant chains and fluorine atoms is proposed as a compromise solution between efficiency of electron injection and charge transport within the material.
We have explored a series of trisubstituted acridine-peptide conjugates for their ability to recognize and discriminate between DNA quadruplexes derived from the human telomere, and the c-kit and N-ras proto-oncogenes. Quadruplex affinity was measured as the peptide sequences were varied, together with their substitution position on the acridine, and the identity of the C-terminus (acid or amide). Surface plasmon resonance measurements revealed that all compounds bound to the human telomeric quadruplex with sub-micromolar affinity. Docking calculations from molecular modelling studies were used to model the effects of substituent orientation and peptide sequence. Modelling and experiment were in agreement that placement of the peptide over the face of the acridine is detrimental to binding affinity. The highest degrees of selectivity were observed towards the N-ras quadruplex by compounds capable of forming simultaneous contacts with their acridine and peptide moieties. The ligands that bound best displayed quadruplex affinities in the 1-5 nM range and at least 10-fold discrimination between the quadruplexes studied.
The effects of alkyl/alkoxy pendant chains on the electronic structure and properties of a typical poly(aryl-ethynylene) (PAE) system formed by phenylethynylene units and 1,3,4-thiadiazole rings are analyzed. Optical band gaps and electronic properties (electron affinity, LUMO energy and intramolecular reorganization energy) were computed for different oligomers and then estimated for a limit polymer. The electronic properties become more influenced by the nature of the lateral chain rather than by its length. The most significant changes in the electronic properties are obtained with alkoxy side chains. The smallest band gaps were calculated for polymers containing alkoxy pendant chains. A less favored electron injection is expected for polymers with higher energy values predicted for the LUMO levels and decrease of the electron affinity. Intramolecular reorganization energies computed for all studied polymers were rather low (≤0.07 eV), which allows them to be considered as candidates for n-type semiconductors.
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