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Prototropic mu-H-8,H-9 and mu-H-9,H-10 Tautomers Derived from the [nido-5,6-C2B8H11](-) Anion
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SYSNO ASEP 0466309 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Prototropic mu-H-8,H-9 and mu-H-9,H-10 Tautomers Derived from the [nido-5,6-C2B8H11](-) Anion Author(s) Tok, Oleg L. (UACH-T) RID, ORCID, SAI
Růžičková, Z. (CZ)
Růžička, A. (CZ)
Hnyk, Drahomír (UACH-T) SAI, RID, ORCID
Štíbr, Bohumil (UACH-T) RID, SAI, ORCIDNumber of authors 5 Source Title Inorganic Chemistry. - : American Chemical Society - ISSN 0020-1669
Roč. 55, č. 20 (2016), s. 10122-10124Number of pages 3 s. Language eng - English Country US - United States Keywords tautomers Subject RIV CA - Inorganic Chemistry R&D Projects GA16-01618S GA ČR - Czech Science Foundation (CSF) Institutional support UACH-T - RVO:61388980 UT WOS 000385785700024 EID SCOPUS 84992130154 DOI https://doi.org/10.1021/acs.inorgchem.6b02076 Annotation Reported is an unusual tautomeric behavior within the [nido-5,6-C2B8H11](-) (1a(-)) cage that has no precedence in the whole area of carborane chemistry. Isolated were two skeletal tautomers, anions [6-Ph-nido-5,6-C2B8H10-mu(8,9)](-) (2d(-)) and [5,6-Me-2-nido-5,6-C2B8H9-mu(9,10)](-) (3b(-)), which differ in the positioning of the open face hydrogen bridge. Their structures have been determined by X-ray diffraction analyses. The 3b(-) structure is stabilized by intermolecular interaction involving Et3NH+ and B8-B9 and H8 atoms in the solid phase; however, its dissolution in CD3CN causes instant conversion to the more stable [5,6-Me-2-nido-5,6-C2B8H9-mu(8,9)](-) (2b(-)) tautomer. The dynamic electron-correlation-based MP2/6-31G* computations suggest that the parent [nido-5,6-C2B8H11-mu(8,9)](-) (2a(-)) tautomer is 3.9 kcal center dot mol(-1) more stable than the [nido-5,6-C2B8H11-mu(9,10)](-) (3a(-)) counterpart and the mu(8,9) structure 2(-) is therefore the most stable tautomeric form in the solution, as was also demonstrated by multinuclear (H-1, B-11, and C-13) NMR measurements on the whole series of C-substituted compounds. Workplace Institute of Inorganic Chemistry Contact Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Year of Publishing 2017
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