Supramolecular Covalence in Bifurcated Chalcogen Bonding
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F17%3A00096314" target="_blank" >RIV/00216224:14740/17:00096314 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/chem.201700179" target="_blank" >http://dx.doi.org/10.1002/chem.201700179</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.201700179" target="_blank" >10.1002/chem.201700179</a>
Alternative languages
Result language
angličtina
Original language name
Supramolecular Covalence in Bifurcated Chalcogen Bonding
Original language description
Supramolecular interactions are generally classified as noncovalent. However, recent studies have demonstrated that many of these interactions are stabilized by a significant covalent component. Herein, for systems of the general structure [MX6]2-:YX2 (M=Se or Pt; Y=S, Se, or Te; X=F, Cl, Br, I), featuring bifurcated chalcogen bonding, it is shown that, although electrostatic parameters are useful for estimating the long-range electrostatic component of the interaction, they fail to predict the correct order of binding energies in a series of compounds. Instead, the Lewis basicity of the individual substituents X on the chalcogen atom governs the trends in the binding energies through fine-tuning the covalent character of the chalcogen bond. The effects of substituents on the binding energy and supramolecular electron sharing are consistently identified by an arsenal of theoretical methods, ranging from approaches based on the quantum chemical topology to analytical tools based on the localized molecular orbitals. The chalcogen bonding investigated herein is driven by orbital interactions with significant electron sharing; this can be designated as supramolecular covalence.
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
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/LQ1601" target="_blank" >LQ1601: CEITEC 2020</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
1521-3765
Volume of the periodical
23
Issue of the periodical within the volume
30
Country of publishing house
DE - GERMANY
Number of pages
9
Pages from-to
7315-7323
UT code for WoS article
000402640600024
EID of the result in the Scopus database
2-s2.0-85018677081