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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00492089" target="_blank" >RIV/61388955:_____/18:00492089 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/18:10376985
Result on the web
<a href="http://dx.doi.org/10.1016/j.molstruc.2018.04.071" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2018.04.071</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2018.04.071" target="_blank" >10.1016/j.molstruc.2018.04.071</a>

Result language
angličtina
Original language name
Insertion of 1-t-butylpropyne into singly tucked-in permethyltitanocene. Synthesis, crystal structure of product and transition-state geometry
Original language description
The 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.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA17-13778S" target="_blank" >GA17-13778S: Aluminum free catalytic system utilizing hydrosilane-B(C6F5)3 adducts as activators in transition metal catalyzed ethylene polymerization</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)