Prototropic ?-H8,9 and ?-H9,10 Tautomers Derived from the [nido-5,6-C2B8H11]MINUS SIGN Anion
Identifikátory výsledku
Kód výsledku v 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>
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Prototropic ?-H8,9 and ?-H9,10 Tautomers Derived from the [nido-5,6-C2B8H11]MINUS SIGN Anion
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Prototropic ?-H8,9 and ?-H9,10 Tautomers Derived from the [nido-5,6-C2B8H11]MINUS SIGN Anion
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CA - Anorganická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
<a href="/cs/project/GA16-01618S" target="_blank" >GA16-01618S: Desetivrcholové dikarbaboranové molekulární útvary vytvořené alkylací</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2016
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
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Svazek periodika
55
Číslo periodika v rámci svazku
20
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
3
Strana od-do
10122-10124
Kód UT WoS článku
000385785700024
EID výsledku v databázi Scopus
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