Transformation of various multicenter bondings within bicapped-square antiprismatic motifs: Z-rearrangement
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00543373" target="_blank" >RIV/61388963:_____/21:00543373 - isvavai.cz</a>
Alternative codes found
RIV/61388980:_____/21:00543373
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2021/DT/D0DT04225K#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2021/DT/D0DT04225K#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d0dt04225k" target="_blank" >10.1039/d0dt04225k</a>
Alternative languages
Result language
angličtina
Original language name
Transformation of various multicenter bondings within bicapped-square antiprismatic motifs: Z-rearrangement
Original language description
Reported herein are mutual rearrangements in the whole series of seven bicapped-square antiprismatic closo-C2B8H10 by means of high-quality computations that disprove the earlier postulated dsd (diamond-square-diamond) scheme for these isomerizations. The experimentally existing closo-1,2-C2B8H10 was able to be converted to 1,6-, and 1,10-isomers by pyrolysis, and the dsd (diamond-square-diamond) mechanism was offered as an explanation of these processes. However, these computations disprove the postulated dsd scheme for these isomerizations that take place in the ten-vertex closo series. Experimentally observed thermal rearrangements, both in the parent and substituted closo-1,2-C2B8H10, closo-1-CB9H10−, and closo-B10H102−, indirectly support these refined computations. All these processes are based on the new concept of the so-called Z-mechanism, being consistent with a transition state of a boat shape with an open hexagonal belt that results from the initial breakage of three bonds. Such bond breakings and the consequent bond formations bring to mind the shape of the letter Z. In effect, the pattern of multicenter bonding shifts from reactant through a transition state to product. The molecular rearrangements that are available experimentally favour either the axial or equatorial isomers, and this ratio depends on temperature and the type of cluster and its substitution.
Czech name
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Czech description
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Classification
Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA19-17156S" target="_blank" >GA19-17156S: Chemistry of globular shaped hydrocarbons with boron–cage scaffolding inside the methylated sheath</a><br>
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
Dalton Transactions
ISSN
1477-9226
e-ISSN
1477-9234
Volume of the periodical
50
Issue of the periodical within the volume
35
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
12098-12106
UT code for WoS article
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EID of the result in the Scopus database
2-s2.0-85113155998