Potential energy surface and binding energy in the presence of an external electric field: modulation of anion?pi interactions for graphene-based receptors

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F14%3A00074895" target="_blank" >RIV/00216224:14310/14:00074895 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c3cp52671b" target="_blank" >http://dx.doi.org/10.1039/c3cp52671b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c3cp52671b" target="_blank" >10.1039/c3cp52671b</a>

Result language
angličtina
Original language name
Potential energy surface and binding energy in the presence of an external electric field: modulation of anion?pi interactions for graphene-based receptors
Original language description
Measuring the binding energy or scanning the potential energy surface (PES) of the charged molecular systems in the presence of an external electric field (EEF) requires a careful evaluation of the origin-dependency of the energy of the system and references. Scanning the PES for charged or purely ionic systems for obtaining the intrinsic energy barriers needs careful analysis of the electric work applied on ions by the EEF. The binding energy in the presence of an EEF is different from that in the absence of an electric field as the binding energy is an anisotropic characteristic which depends on the orientation of molecules with respect to the EEF. In this contribution we discuss various aspects of the PES and the concept of binding energy in the presence of an EEF. In addition, we demonstrate that the anion?pi bonding properties can be modulated by applying a uniform EEF, which has a more pronounced effect on the larger, more polarizable pi-systems.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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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)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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