Interaction of positional isomers of dimethylbenzene with graphite
- Autores: Pokrovskiy O.1, Ustinovich K.1, Usovich O.1, Parenago O.1,2, Lunin V.1,2
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Afiliações:
- Kurnakov Institute of General and Inorganic Chemistry
- Department of Chemistry
- Edição: Volume 90, Nº 8 (2016)
- Páginas: 1602-1608
- Seção: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/168602
- DOI: https://doi.org/10.1134/S0036024416080215
- ID: 168602
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Resumo
The optimized geometries and interaction energies of the intermolecular heterodimers of coronene with o-, m-, and p-dimethylbenzenes (xylenes) calculated by DFT in the PBE0 and B97D functionals were compared. The applicability of coronene as a model for qualitative assessment of the interaction of mononuclear aromatic compounds with the graphite surface was demonstrated. The necessity of including long-range dispersion interactions in DFT calculations of the dimerization energies of aromatic systems was shown. The sorption enthalpies of p- and m-xylenes were shown to be almost equal irrespective of the conditions of the chromatographic experiment. The preferred sorption of p- over m-xylene on graphite is solely due to the entropy factor.
Sobre autores
O. Pokrovskiy
Kurnakov Institute of General and Inorganic Chemistry
Autor responsável pela correspondência
Email: oleg.pokrovskiy@igic.ras.ru
Rússia, Moscow
K. Ustinovich
Kurnakov Institute of General and Inorganic Chemistry
Email: oleg.pokrovskiy@igic.ras.ru
Rússia, Moscow
O. Usovich
Kurnakov Institute of General and Inorganic Chemistry
Email: oleg.pokrovskiy@igic.ras.ru
Rússia, Moscow
O. Parenago
Kurnakov Institute of General and Inorganic Chemistry; Department of Chemistry
Email: oleg.pokrovskiy@igic.ras.ru
Rússia, Moscow; Moscow
V. Lunin
Kurnakov Institute of General and Inorganic Chemistry; Department of Chemistry
Email: oleg.pokrovskiy@igic.ras.ru
Rússia, Moscow; Moscow