The properties of substituted 3D-aromatic neutral carboranes: the potential for sigma-hole bonding

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33157046" target="_blank" >RIV/61989592:15310/15:33157046 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/15:00472793

Výsledek na webu

<a href="http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp03617h" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp03617h</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c5cp03617h" target="_blank" >10.1039/c5cp03617h</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The properties of substituted 3D-aromatic neutral carboranes: the potential for sigma-hole bonding

Popis výsledku v původním jazyce

The calculated properties of substituted carboranes such as dipole moment, polarisability, the magnitude of the sigma-hole and the desolvation free energy are compared with these properties in comparable aromatic and cyclic aliphatic organic compounds. Dispersion and charge transfer energies are similar. However, the predicted strength of the halogen bonds with the same electron donor (based on the magnitude of the sigma-hole) is larger for neutral C-vertex halogen-substituted carboranes than for theirorganic counterparts. Furthermore, the desolvation penalties of substituted carboranes are smaller than those of the corresponding organic compounds, which should further strengthen the halogen bonds of the former in the solvent. It is predicted that substituted carboranes have the potential to form stronger halogen bonds than comparable aromatic hydrocarbons, which will be even more pronounced in the medium. This theoretical study thus lays ground for the rational engineering of halogen

Název v anglickém jazyce

The properties of substituted 3D-aromatic neutral carboranes: the potential for sigma-hole bonding

Popis výsledku anglicky

The calculated properties of substituted carboranes such as dipole moment, polarisability, the magnitude of the sigma-hole and the desolvation free energy are compared with these properties in comparable aromatic and cyclic aliphatic organic compounds. Dispersion and charge transfer energies are similar. However, the predicted strength of the halogen bonds with the same electron donor (based on the magnitude of the sigma-hole) is larger for neutral C-vertex halogen-substituted carboranes than for theirorganic counterparts. Furthermore, the desolvation penalties of substituted carboranes are smaller than those of the corresponding organic compounds, which should further strengthen the halogen bonds of the former in the solvent. It is predicted that substituted carboranes have the potential to form stronger halogen bonds than comparable aromatic hydrocarbons, which will be even more pronounced in the medium. This theoretical study thus lays ground for the rational engineering of halogen

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

32

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

20814-20821

Kód UT WoS článku

000359237800040

EID výsledku v databázi Scopus

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