Impact of substitution and external electric field on electron sharing in ion-pi receptors

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F16%3A00092138" target="_blank" >RIV/00216224:14740/16:00092138 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Impact of substitution and external electric field on electron sharing in ion-pi receptors
Original language 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.
Czech name
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Czech description
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Project
<a href="/en/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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