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Thermal isomerizations of monothiolated carboranes (HS)C2B10H11 and the solidstate investigation of 9-(HS)-1,2-C2B10H11 and 9-(HS)-1,7-C2B10H11
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SYSNO ASEP 0445984 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Thermal isomerizations of monothiolated carboranes (HS)C2B10H11 and the solidstate investigation of 9-(HS)-1,2-C2B10H11 and 9-(HS)-1,7-C2B10H11 Author(s) Baše, Tomáš (UACH-T) RID, SAI, ORCID
Macháček, Jan (UACH-T) RID, ORCID, SAI
Hájková, Zuzana (UACH-T)
Langecker, Jens (UACH-T) SAI
Kennedy, John David (UACH-T) SAI, RID, ORCID
Carr, MJ. (GB)Source Title Journal of Organometallic Chemistry. - : Elsevier - ISSN 0022-328X
Roč. 798, č. 1 (2015), s. 132-140Number of pages 9 s. Language eng - English Country CH - Switzerland Keywords Carboranethiol ; Isomerisation ; Thermal Stability ; Closo-dicarbadodecaboranes ; Closo-dicarbadodecaborane thiol Subject RIV CA - Inorganic Chemistry R&D Projects GAP205/10/0348 GA ČR - Czech Science Foundation (CSF) Institutional support UACH-T - RVO:61388980 UT WOS 000366155400021 EID SCOPUS 84949532157 DOI 10.1016/j.jorganchem.2015.06.020 Annotation At 300-500 ºC, three C-thiolated closo-dicarbadodecaborane isomers 1-(HS)-1,2-C2B10H11 (1-o), 1-(HS)-1,7- C2B10H11 (1-m), and 1-(HS)-1,12-C2B10H11 (1-p), and two B-thiolated isomers 9-(HS)-1,7-C2B10H11 (9-m) and 9-(HS)-1,2-C2B10H11 (9-o) show two types of reaction: first, removal of an SH group from the closodicarbadodecaborane skeleton, and second, skeletal isomerizations from ortho to meta to para that lead to new isomers. A previously unreported SH skip from carbon-to-boron is also observed. The effect of the thiol group on the skeletal rearrangement is discussed. The isomerisation products are assigned on the basis of correlation of their computationally obtained dipole moments with their gas-chromatographic retention times. Computational results on molecular energies for the mono-thiolated species show good agreement between the calculated relative stabilities and the incidence and relative quantities of the isomerization products. Two of the starting Bthiolated isomers, 9-o and 9-m, were characterized using single-crystal X-ray diffraction analyses and their crystallographic packings as well as some selected structural parameters are discussed. All starting compounds were characterized using multinuclear NMR spectroscopy. Workplace Institute of Inorganic Chemistry Contact Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Year of Publishing 2016
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