On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00080992" target="_blank" >RIV/00216224:14740/15:00080992 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/C5CP04489H" target="_blank" >http://dx.doi.org/10.1039/C5CP04489H</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/C5CP04489H" target="_blank" >10.1039/C5CP04489H</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective

Popis výsledku v původním jazyce

In the present work the nature of lone-pair?pi interactions between water molecules and a number of pi-rings with different substituents/hetero-atoms in the light of quantum chemical topology approaches is studied. The Quantum Theory of Atoms in Molecules (QTAIM) and Interacting Quantum Atoms (IQA) were employed for distinguishing the role of heteroatoms and electron withdrawing substituents in the complex formation between water and pi-rings. Our IQA study identified three classes of water?pi complexeson the basis of the relative role of electrostatics (classical) and exchange?correlation (non-classical) factors in the interaction energy between the oxygen of water (the lone-pair donor) and the sp2 atoms of the pi-ring, i.e. the primary lp?pi interaction. Considering both the primary and secondary (the rest of interatomic interactions except Owater?pi-ring atoms) interactions demonstrates that the exchange?correlation is the dominant contributor to the binding energy.

Název v anglickém jazyce

On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective

Popis výsledku anglicky

In the present work the nature of lone-pair?pi interactions between water molecules and a number of pi-rings with different substituents/hetero-atoms in the light of quantum chemical topology approaches is studied. The Quantum Theory of Atoms in Molecules (QTAIM) and Interacting Quantum Atoms (IQA) were employed for distinguishing the role of heteroatoms and electron withdrawing substituents in the complex formation between water and pi-rings. Our IQA study identified three classes of water?pi complexeson the basis of the relative role of electrostatics (classical) and exchange?correlation (non-classical) factors in the interaction energy between the oxygen of water (the lone-pair donor) and the sp2 atoms of the pi-ring, i.e. the primary lp?pi interaction. Considering both the primary and secondary (the rest of interatomic interactions except Owater?pi-ring atoms) interactions demonstrates that the exchange?correlation is the dominant contributor to the binding energy.

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

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

39

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

26183-26190

Kód UT WoS článku

000362291300057

EID výsledku v databázi Scopus

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