Modulation of supramolecular self-assembly of BODIPY tectons via halogen bonding
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F21%3A43903347" target="_blank" >RIV/60076658:12310/21:43903347 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2021/CE/D1CE00862E" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2021/CE/D1CE00862E</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d1ce00862e" target="_blank" >10.1039/d1ce00862e</a>
Alternative languages
Result language
angličtina
Original language name
Modulation of supramolecular self-assembly of BODIPY tectons via halogen bonding
Original language description
In this study, the efficiency of halogen bonding strategies to control over the supramolecular assemblies of boron dipyrromethene (BODIPY) (B-1, B-2, and B-3) derivatives was explored. BODIPY cores were decorated with iodine (XB donor) and pyridine (XB acceptor) groups to promote halogen bonding formations. Single crystal X-ray diffraction analysis revealed the formation of I...X (N, F) XB, which led to the impressive halogen-bonded supramolecular self-assembly of 2-D layers (B-1), 1-D ladder-like chains (B-2), and helical assembly (B-3). The molecular electrostatic potential (MEP) showed the presence of sigma holes on the outer tip of the iodine for all compounds. The SAPT analysis clarified the decomposition of interaction energies. The results revealed that the electrostatic forces have the largest contributions to XB in dimers of B-2, whereas dispersion components are the major source of XB interactions in dimers of B-1 and B-3. The additional AIM theory analysis showed the bond critical points (BCPs) between I...N, F which also confirm the presence of halogen bonding in B-1, B-2, and B-3.
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
—
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
Crystengcomm
ISSN
1466-8033
e-ISSN
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Volume of the periodical
23
Issue of the periodical within the volume
36
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
6365-6375
UT code for WoS article
000687758500001
EID of the result in the Scopus database
2-s2.0-85115704325