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Computational study of stacked complexes of aliphatic and aromatic species
* 1 , 1 , 2 , 2
1  Facultade de Ciencias (Dpto. de Química Física), Universidade de Santiago de Compostela, Campus de Lugo. Avda. Alfonso X El Sabio s/n 27002 Lugo, Galicia (Spain)
2  Facultade de Química (Dpto. de Química Física), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Galicia (Spain)


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.

Keywords: Intermolecular interactions; π-π interactions; cyclic systems; PAHs