Publication details
Impact of substitution and external electric field on electron sharing in ion-pi receptors
| Authors | |
|---|---|
| Year of publication | 2016 |
| Type | Article in Proceedings |
| Conference | Nanocon 2016 |
| MU Faculty or unit | |
| Citation | |
| Web | http://www.nanocon.eu/cz/program/139-posterova-sekce-e/ |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | DFT; Electric Field; Covalency; Coronene; Nanomaterials |
| Description | The objective of this study is to evaluate the interaction mechanism of variously substituted coronenes binding anions and cations using quantum chemical tools. The aromatic receptors are mimicking the graphene monolayer and the substituents on the perifery are altering their fundamental properties. The variations of polarizability, electric multipole moments, binding energy, binding distance and finally relative energies of CTESs are followed in the presence of an external electric field (EEF). EEF was found to have minor effect on both polarizability and quadrupole moment of the receptors and the trends observed for binding strength do not correlate. Contrary, the EEF-induced dipole moments and CTES energies are significantly affected. We observed correlation of the binding energies and the energies of CTESs, thus hypothesizing that the electron sharing and in extreme cases multicentre covalency are the terms contributing significantly to the complexation of the ion with extended pi-receptors such as carbon nanostructures. In a nutshell, the wildly accepted view of electrostatically driven ion adsorption on aromatic surface is questioned in our study and we provide data supporting that the quantum effects, i.e. exchange and correlation, determine to large extend the nature of these interactions. ACKNOWLEDGEMENTS: This research has been financially supported by the Ministry of Education, Youth and Sports of the Czech Republic under the project CEITEC 2020 (LQ1601). |
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