The relative roles of electrostatics and dispersion in the stabilization of halogen bonds

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00398641" target="_blank" >RIV/61388963:_____/13:00398641 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c3cp52768a" target="_blank" >http://dx.doi.org/10.1039/c3cp52768a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c3cp52768a" target="_blank" >10.1039/c3cp52768a</a>

Result language
angličtina
Original language name
The relative roles of electrostatics and dispersion in the stabilization of halogen bonds
Original language description
In this work we highlight recent work aimed at the characterization of halogen bonds. Here we discuss the origins of the sigma-hole, the modulation of halogen bond strength by changing of neighboring chemical groups (i.e. halogen bond tuning), the performance of various computational methods in treating halogen bonds, and the strength and character of the halogen bond, the dihalogen bond, and two hydrogen bonds in bromomethanol dimers (which serve as model complexes) are compared. Symmetry adapted perturbation theory analysis of halogen bonding complexes indicates that halogen bonds strongly depend on both dispersion and electrostatics. The electrostatic interaction that occurs between the halogen sigma-hole and the electronegative halogen bond donor is responsible for the high degree of directionality exhibited by halogen bonds. Because these noncovalent interactions have a strong dispersion component, it is important that the computational method used to treat a halogen bonding syste
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
<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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