The interaction between extended aromatic species increases with system size at greater rate than interactions between aliphatic analogues or mixed aliphatic-aromatic ones. A series of complexes formed by benzene and cyclohexane with several acenes and their saturated derivatives has been computationally studied by using the TPSS-D3BJ/def2-TZVPP level of calculation. Considering prototypical structures, the equilibrium distances and interaction energies of the complexes have been obtained. The results are used to check on the characteristics of similar π-extended π, s-extended π, π-extended s and s-extended s complexes.
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Computational study of stacked complexes of aliphatic and aromatic species
Published: 14 November 2019 by MDPI in The 23rd International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: Intermolecular interactions; π-π interactions; cyclic systems; PAHs