Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00422177" target="_blank" >RIV/61388963:_____/13:00422177 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-012-1428-x" target="_blank" >http://dx.doi.org/10.1007/s00894-012-1428-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-012-1428-x" target="_blank" >10.1007/s00894-012-1428-x</a>

Result language
angličtina
Original language name
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
Original language description
In a previous study we investigated the effects of aromatic fluorine substitution on the strengths of the halogen bonds in halobenzeneaEuro broken vertical bar acetone complexes (halo = chloro, bromo, and iodo). In this work, we have examined the originsof these halogen bonds (excluding the iodo systems), more specifically, the relative contributions of electrostatic and dispersion forces in these interactions and how these contributions change when halogen sigma-holes are modified. These studies havebeen carried out using density functional symmetry adapted perturbation theory (DFT-SAPT) and through analyses of intermolecular correlation energies and molecular electrostatic potentials. It is found that electrostatic and dispersion contributions to attraction in halogen bonds vary from complex to complex, but are generally quite similar in magnitude. Not surprisingly, increasing the size and positive nature of a halogen's sigma-hole dramatically enhances the strength of the electrost
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
CE - Biochemistry
OECD FORD branch
—

Project
<a href="/en/project/GBP208%2F12%2FG016" target="_blank" >GBP208/12/G016: Controlling structure and function of biomolecules at the molecular scale: theory meets experiment</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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