Anti-Electrostatic CH-Ion Bonding in Decorated Graphanes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F17%3A00094864" target="_blank" >RIV/00216224:14740/17:00094864 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/chem.201703459" target="_blank" >http://dx.doi.org/10.1002/chem.201703459</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.201703459" target="_blank" >10.1002/chem.201703459</a>
Alternative languages
Result language
angličtina
Original language name
Anti-Electrostatic CH-Ion Bonding in Decorated Graphanes
Original language 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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
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Volume of the periodical
23
Issue of the periodical within the volume
59
Country of publishing house
DE - GERMANY
Number of pages
6
Pages from-to
14931-14936
UT code for WoS article
000413337400031
EID of the result in the Scopus database
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