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

Result code in 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>
Alternative codes found
RIV/61388963:_____/15:00472793
Result on the web
<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>

Result language
angličtina
Original language name
The properties of substituted 3D-aromatic neutral carboranes: the potential for sigma-hole bonding
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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