Halogen bonding provides heterooctameric supramolecular aggregation of diaryliodonium thiocyanate
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F20%3A43934068" target="_blank" >RIV/60461373:22310/20:43934068 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.3390/cryst10030230" target="_blank" >https://doi.org/10.3390/cryst10030230</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/cryst10030230" target="_blank" >10.3390/cryst10030230</a>
Alternative languages
Result language
angličtina
Original language name
Halogen bonding provides heterooctameric supramolecular aggregation of diaryliodonium thiocyanate
Original language description
The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN–. Results of density functional theory (DFT) calculations followed by the topological analysis of the electron density distribution within the framework of the quantum theory of atoms in molecules (QTAIM) method at the ωB97XD/DZP-DKH level of theory reveal that energies of attractive intermolecular noncovalent interactions I···S and I···N (responsible for the formation of heterooctameric supramolecular clusters {PhI(4-C6H4OMe)}4·{SCN}4 in the solid state structure of [PhI(4-C6H4OMe)](SCN)) vary from 0.9 to 8.5 kcal/mol. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20500 - Materials engineering
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Crystals
ISSN
2073-4352
e-ISSN
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Volume of the periodical
10
Issue of the periodical within the volume
3
Country of publishing house
CH - SWITZERLAND
Number of pages
12
Pages from-to
"230/1"-12
UT code for WoS article
000523512100037
EID of the result in the Scopus database
2-s2.0-85083297405