Anti-Electrostatic CH-Ion Bonding in Decorated Graphanes

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Authors

NOVÁK Martin MAREK Radek FOROUTANNEJAD Cina

Year of publication 2017
Type Article in Periodical
Magazine / Source Chemistry - A European Journal
MU Faculty or unit

Central European Institute of Technology

Citation
Web DOI: 10.1002/chem.201703459
Doi http://dx.doi.org/10.1002/chem.201703459
Field Physical chemistry and theoretical chemistry
Keywords CH-ion; bonding; covalence; energy decomposition; graphene
Description State-of-the-art computations combined with Ziegler-Rauk energy decomposition analysis are employed to introduce a new class of anti-electrostatic ion-sigma bonds with considerable stability and substantial contribution from charge-transfer and dispersion between ions and finite-size functionalized graphane flakes, G-XY. G-XYs have diverse electric multipolar moments that are comparable with those of newly synthesized all-cis-hexa-halocyclohexanes. The strong long-range electrostatic and Pauli repulsions between some G-XYs and certain ions induce a gas-phase energy barrier to physisorption of ions on the surface of G-XYs. Yet, the repulsive interactions can be overbalanced by the strong orbital interactions operating in the formation of ion-sigma complexes at short-range, leading to covalent-type intermolecular bonds as strong as -34 kcal.mol-1.
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