Prototropic ?-H8,9 and ?-H9,10 Tautomers Derived from the [nido-5,6-C2B8H11]MINUS SIGN Anion
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F16%3A39902238" target="_blank" >RIV/00216275:25310/16:39902238 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.inorgchem.6b02076" target="_blank" >http://dx.doi.org/10.1021/acs.inorgchem.6b02076</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.6b02076" target="_blank" >10.1021/acs.inorgchem.6b02076</a>
Alternative languages
Result language
angličtina
Original language name
Prototropic ?-H8,9 and ?-H9,10 Tautomers Derived from the [nido-5,6-C2B8H11]MINUS SIGN Anion
Original language description
Reported is an unusual tautomeric behavior within the [nido-5,6-C2B8H11]MINUS SIGN (1aMINUS SIGN ) cage that has no precedence in the whole area of carborane chemistry. Isolated were two skeletal tautomers, anions [6-Ph-nido-5,6-C2B8H10-?8,9]MINUS SIGN (2dMINUS SIGN ) and [5,6-Me2-nido-5,6-C2B8H9-?9,10]MINUS SIGN (3bMINUS SIGN ), which differ in the positioning of the openface hydrogen bridge. Their structures have been determined by X-ray diffraction analyses. The 3bMINUS SIGN structure is stabilized by intermolecular interaction involving Et3NH+ and B8MINUS SIGN B9 and H8 atoms in the solid phase; however, its dissolution in CD3CN causes instant conversion to the more stable [5,6-Me2-nido-5,6-C2B8H9-?8,9]MINUS SIGN (2bMINUS SIGN ) tautomer. The dynamic electron-correlation based MP2/6-31G* computations suggest that the parent [nido-5,6-C2B8H11-?8,9]MINUS SIGN (2aMINUS SIGN ) tautomer is 3.9 kcal.molMINUS SIGN 1 more stable than the [nido-5,6-C2B8H11-?9,10]MINUS SIGN (3aMINUS SIGN ) counterpart and the ?8,9 structure 2MINUS SIGN is therefore the most stable tautomeric form in the solution, as was also demonstrated by multinuclear (1H, 11B, and 13C) NMR measurements on the whole series of C-substituted compounds.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA16-01618S" target="_blank" >GA16-01618S: Ten-vertex dicarbaborane molecular assemblies via alkylation</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
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Volume of the periodical
55
Issue of the periodical within the volume
20
Country of publishing house
US - UNITED STATES
Number of pages
3
Pages from-to
10122-10124
UT code for WoS article
000385785700024
EID of the result in the Scopus database
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