The strength and directionality of a halogen bond are co-determined by the magnitude and size of the sigma-hole

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33152179" target="_blank" >RIV/61989592:15310/14:33152179 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/14:00429491

Výsledek na webu

<a href="http://pubs.rsc.org/en/content/articlepdf/2014/cp/c3cp55188a" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2014/cp/c3cp55188a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c3cp55188a" target="_blank" >10.1039/c3cp55188a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The strength and directionality of a halogen bond are co-determined by the magnitude and size of the sigma-hole

Popis výsledku v původním jazyce

The sigma-holes of halogen atoms on various aromatic scaffolds were described in terms of their size and magnitude. The electrostatic potential maps at the CAM-B3LYP-D3(bj)/def2-QZVP level were calculated and the sigma-holes of more than 100 aromatic analogues were thoroughly analysed to relate the sigma-holes to the binding preferences of the halogenated compounds. Both the size and magnitude of the sigma-hole increase when passing from chlorinated to iodinated analogues. Also, the sigma-hole properties were studied upon chemical substitution of the aromatic ring as well as in the aromatic ring. Further, the angular variations of the interactions were investigated on a selected set of halogenbenzene complexes with argon and hydrogen fluoride (HF). Inorder to analyse interaction energy components, DFT-SAPT angular scans were performed. The interaction energies of bromobenzene complexes were evaluated at the CCSD(T)/complete basis set level providing the benchmark energetic data. The s

Název v anglickém jazyce

The strength and directionality of a halogen bond are co-determined by the magnitude and size of the sigma-hole

Popis výsledku anglicky

The sigma-holes of halogen atoms on various aromatic scaffolds were described in terms of their size and magnitude. The electrostatic potential maps at the CAM-B3LYP-D3(bj)/def2-QZVP level were calculated and the sigma-holes of more than 100 aromatic analogues were thoroughly analysed to relate the sigma-holes to the binding preferences of the halogenated compounds. Both the size and magnitude of the sigma-hole increase when passing from chlorinated to iodinated analogues. Also, the sigma-hole properties were studied upon chemical substitution of the aromatic ring as well as in the aromatic ring. Further, the angular variations of the interactions were investigated on a selected set of halogenbenzene complexes with argon and hydrogen fluoride (HF). Inorder to analyse interaction energy components, DFT-SAPT angular scans were performed. The interaction energies of bromobenzene complexes were evaluated at the CCSD(T)/complete basis set level providing the benchmark energetic data. The s

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

21

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

9987-9996

Kód UT WoS článku

000335924800026

EID výsledku v databázi Scopus

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