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Anti‐Electrostatic CH–Ion Bonding in Decorated Graphanes
Author(s) -
Novák Martin,
Marek Radek,
ForoutanNejad Cina
Publication year - 2017
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201703459
Subject(s) - ion , graphane , chemical physics , intermolecular force , chemistry , covalent bond , london dispersion force , physisorption , electrostatics , dispersion (optics) , computational chemistry , materials science , molecule , van der waals force , density functional theory , organic chemistry , physics , adsorption , optics
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 −1 .