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

Result code in 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>
Alternative codes found
RIV/61388963:_____/14:00429491
Result on the web
<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>

Result language
angličtina
Original language name
The strength and directionality of a halogen bond are co-determined by the magnitude and size of the sigma-hole
Original language description
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
Czech name
—
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
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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