Do resonance-assisted intramolecular halogen bonds exist without a charge transfer and a sigma-hole?

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00451000" target="_blank" >RIV/61388963:_____/15:00451000 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c5cp03625a" target="_blank" >http://dx.doi.org/10.1039/c5cp03625a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c5cp03625a" target="_blank" >10.1039/c5cp03625a</a>

Result language
angličtina
Original language name
Do resonance-assisted intramolecular halogen bonds exist without a charge transfer and a sigma-hole?
Original language description
To analyze the properties and mechanisms of six types of intramolecular resonance-assisted halogen bonds (Br center dot center dot center dot O, Cl center dot center dot center dot O, F center dot center dot center dot O, Br center dot center dot centerdot O, Cl center dot center dot center dot S and F center dot center dot center dot S), we have chosen the five-membered closed ring system X-C1R1=C3R2-C2R3=Y (X = Br, Cl & F; Y = O & S) of unsaturated compounds with the substituents NO2, CH3 and H. A total of 78 structures were investigated by quantum chemical calculations at the MP2/aug-cc-pVTZ level of theory. A molecular electrostatic potential (MESP) map reveals that the cusp point of the sigma-hole was not utilized but the belt point was used forall these intramolecular halogen-bonding interactions, indicating that all are electrostatic interactions. The halogen-bonding angle is below 100 degrees with the strongest interactions. The value of the nucleus-independent chemical shift
Czech name
—
Czech description
—

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
—

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

Similar results(10)