EventsThe 23rd International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-23-06603
This submission belongs to the session E. Computational Chemistry of the event The 23rd International Electronic Conference on Synthetic Organic Chemistry
Published date
14 Nov, 2019
Citation
Enrique M. Cabaleiro-Lago, Jorge A. Carrazana-García, Ivan Gonzalez-Veloso, Jesús Rodríguez-Otero, Computational study of stacked complexes of aliphatic and aromatic species, in Proceedings of The 23rd International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2019, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-23-06603
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Computational study of stacked complexes of aliphatic and aromatic species

Enrique M. Cabaleiro-Lago 1
Jorge A. Carrazana-García 2
Ivan Gonzalez-Veloso 3
Jesús Rodríguez-Otero 3
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), Seychelles
2. 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)
3. Facultade de Química (Dpto. de Química Física), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Galicia (Spain)
Abstract

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
Manuscript
cabaleiro-ecsoc23.pdf
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