Novák Martin, Marek Radek, Foroutan-Nejad Cina
CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, 62500, Brno, Czech Republic.
Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, 62500, Brno, Czech Republic.
Chemistry. 2017 Oct 20;23(59):14931-14936. doi: 10.1002/chem.201703459. Epub 2017 Sep 14.
State-of-the-art computations combined with Ziegler-Rauk energy decomposition analyses are employed to introduce a new class of anti-electrostatic ion-σ bonds with considerable stability and a substantial contribution from charge transfer and dispersion between ions and finite-size functionalized graphane flakes, G-XYs. 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 the physisorption of ions on the surface of G-XYs. However, the repulsive interactions can be overbalanced by the strong orbital interactions operating in the formation of ion-σ complexes at short range, leading to covalent-type intermolecular bonds as strong as -34 kcal mol .
