Number of the records: 1  

Insertion of 1-t-butylpropyne into singly tucked-in permethyltitanocene. Synthesis, crystal structure of product and transition-state geometry

  1. 1.
    SYSNO ASEP0492089
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleInsertion of 1-t-butylpropyne into singly tucked-in permethyltitanocene. Synthesis, crystal structure of product and transition-state geometry
    Author(s) Pinkas, Jiří (UFCH-W) RID, ORCID
    Mach, Karel (UFCH-W) ORCID, RID
    Kubišta, Jiří (UFCH-W) RID, ORCID
    Horáček, Michal (UFCH-W) RID, ORCID
    Szarka, K. (SK)
    Gyepes, R. (SK)
    Source TitleJournal of Molecular Structure. - : Elsevier - ISSN 0022-2860
    Roč. 1167, SEP 2018 (2018), s. 180-186
    Number of pages7 s.
    Languageeng - English
    CountryNL - Netherlands
    Keywordsinternal alkynes ; reduction ; complexes ; density ; ethene ; Titanocene
    Subject RIVCF - Physical ; Theoretical Chemistry
    OECD categoryPhysical chemistry
    R&D ProjectsGA17-13778S GA ČR - Czech Science Foundation (CSF)
    Institutional supportUFCH-W - RVO:61388955
    UT WOS000435052300022
    EID SCOPUS85047431176
    DOI10.1016/j.molstruc.2018.04.071
    AnnotationThe singly tucked-in titanocene [(eta(5)-C5Me5)Ti-III{eta(5):eta(1)-C5Me4(CH2)}] (1) reacted with one equivalent of 1-tert-butylpropyne to yield the propenyl-tethered regioisomer [(eta(5)-C5Me5)Ti(eta(5):eta(1)-C5Me4CH2C(t-Bu) = kappa CMe)] (3). The exclusive formation of paramagnetic 3 was proved experimentally and steric reasons were clarified by DFT calculation of transition state which involves both 7r-systems on the alkyne for bonding interaction with the metal and with sp(2) carbon atom of exomethylene group of I. The obtained compound 3 is by 40 kJ/mol lower in energy than its hypothetical isomer having t-Bu group on C-alpha of the tether. (C) 2018 Elsevier B.V. All rights reserved.
    WorkplaceJ. Heyrovsky Institute of Physical Chemistry
    ContactMichaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
    Year of Publishing2019
Number of the records: 1  

  This site uses cookies to make them easier to browse. Learn more about how we use cookies.