Transformation of various multicenter bondings within bicapped-square antiprismatic motifs: Z-rearrangement

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F21%3A00543373" target="_blank" >RIV/61388980:_____/21:00543373 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/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>

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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Type

J_SC - Article in a specialist periodical, which is included in the SCOPUS database

CEP classification

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OECD FORD branch

10402 - Inorganic and nuclear chemistry

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

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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