Based on the semi-classical model of the charge transport, theoretical studies on the effect of different peripheral chains including alkynyl on charge transport properties of triphenylene have been carried out using density functional theory (DFT) at the level of B3LYP/6-31G**. The results indicate that all the title compounds are advantageous to the charge transport. The introduction of amide RCONH to the discotic ring of triphenylene can raise the positive charge transport rate largely, and introduction of ester in peripheral chains is helpful to the positive charge transport and negative charge transport. The positive charge transport properties of monosubstituted triphenylene are better than those of disubstituted and trisubstituted triphenylenes obviously.
The hydrogen bonds of 1∶1 and 1∶2 complexes formed between 4-pyridinemethanol and water have been investigated using a density functional theory (DFT) method and 6-311++G** basis set, and three and eight stable geometries have been obtained for 1∶1 and 1∶2 complexes, respectively. The interaction energy is -20.536 and -44.256 kJ/mol for the most stable 1∶1 and 1∶2 complexes, respectively, after the basis set superposition error and zero-point corrections. The formation of O-H…N(O) hydrogen bonds makes O-H symmetric stretching modes in the complexes red-shifted relative to those of the monomer. The natural bond orbit analysis indicates that the intermolecular charge transfer between 4-pyridinemethanol and water is 0.02642 e and 0.03813 e for the most stable 1∶1 and 1∶2 complexes, respectively. In addition, TD-B3LYP/6-311++G** calculations show that formation of water-OH…N and water-OH…OH hydrogen bonds makes maximum absorbance wavelength λ max blue-shifted 8-16 nm and red-shifted 4-11 nm compared to that of 4-pyridinemethanol monomer molecule, respectively.
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