Bifurcated Halogen Bonding Involving Diaryliodonium Cations as Iodine(III)-Based Double-σ-Hole Donors
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F21%3A43934058" target="_blank" >RIV/60461373:22310/21:43934058 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.cgd.0c01463" target="_blank" >https://doi.org/10.1021/acs.cgd.0c01463</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.cgd.0c01463" target="_blank" >10.1021/acs.cgd.0c01463</a>
Alternative languages
Result language
angličtina
Original language name
Bifurcated Halogen Bonding Involving Diaryliodonium Cations as Iodine(III)-Based Double-σ-Hole Donors
Original language description
Three diaryliodonium tetrachloroaurates(III), [Ar1IAr2][AuCl4] (Ar1/Ar2 = Ph/Ph (1), Ph/Mes (2), o-(C6H4)2 (3)), were obtained as solids (62-80%) by the metathetical reaction of [Ar1IAr2](CF3CO2) and H[AuCl4]. In particular, the single-crystal X-ray diffraction studies of 1-3 revealed three-center bifurcated C-I···(Cl-Au-Cl) halogen bond (XB) and the more conventional interionic two-center C-I···Cl-Au XB. An XB with the iodine(III) center of a diaryliodonium cation can be formed even when ∠(C-I···X) is much less than 180° (decrease by 55° in our experiments). A Cambridge Structural Database search and processing revealed other examples of bifurcated XBs involving diaryliodonium species. All recognized bifurcated XBs with diaryliodonium cations were classified and divided into two categories: "bifurcated plus two-center"and "double-bifurcated"structural types. The nature and energies of the XB interactions were studied by density functional theory (DFT) calculations and a topological analysis of the electron density distribution in the framework of the quantum theory of atoms in molecules (QTAIM) at the ωB97XD/DZP-DKH level of theory. The nature of all XB contacts is purely noncovalent, and the total energy of bifurcated XBs is generally ca. 50% higher than the energy of two-center XBs. ©
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
10400 - Chemical sciences
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CRYSTAL GROWTH & DESIGN
ISSN
1528-7483
e-ISSN
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Volume of the periodical
21
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
1136-1147
UT code for WoS article
000647362200042
EID of the result in the Scopus database
2-s2.0-85100261257