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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

16

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

2508-2514

Kód UT WoS článku

000333201900001

EID výsledku v databázi Scopus

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