Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00084446" target="_blank" >RIV/00216224:14740/15:00084446 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/C5CP05777A" target="_blank" >http://dx.doi.org/10.1039/C5CP05777A</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/C5CP05777A" target="_blank" >10.1039/C5CP05777A</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions

Popis výsledku v původním jazyce

Exploring the nature of anion?pi bonding by means of the Quantum Theory of Atoms in Molecules (QTAIM) and an energy decomposition scheme on the basis of Interacting Quantum Atoms (IQA) theory led us to conclude that these non-classical interactions benefit from ?multi-center covalency? far more than from the electrostatics. Comparing anion?pi systems to closely related covalent anion?sigma complexes reveals that the anion?pi systems benefit from an extensive degree of electron sharing between the anionsand all atoms of the pi-rings. Besides, decomposition of the binding energy into classical (electrostatics) and non-classical (exchange?correlation) components demonstrates that in contrast to previous reports, the anion?pi complexes are local minima, if and only if the non-classical contribution to binding energy surpasses that of the electrostatics.

Název v anglickém jazyce

Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions

Popis výsledku anglicky

Exploring the nature of anion?pi bonding by means of the Quantum Theory of Atoms in Molecules (QTAIM) and an energy decomposition scheme on the basis of Interacting Quantum Atoms (IQA) theory led us to conclude that these non-classical interactions benefit from ?multi-center covalency? far more than from the electrostatics. Comparing anion?pi systems to closely related covalent anion?sigma complexes reveals that the anion?pi systems benefit from an extensive degree of electron sharing between the anionsand all atoms of the pi-rings. Besides, decomposition of the binding energy into classical (electrostatics) and non-classical (exchange?correlation) components demonstrates that in contrast to previous reports, the anion?pi complexes are local minima, if and only if the non-classical contribution to binding energy surpasses that of the electrostatics.

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

<a href="/cs/project/ED1.1.00%2F02.0068" target="_blank" >ED1.1.00/02.0068: CEITEC - central european institute of technology</a><br>

Návaznosti

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

Rok uplatnění

2015

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

17

Číslo periodika v rámci svazku

45

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

30670-30679

Kód UT WoS článku

000364862000050

EID výsledku v databázi Scopus

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