Titanocene Dichloride Complexes Bonded to Carbosilane Dendrimers Via a Spacer of Variable Length ? Molecular Dynamics Calculations and Catalysis of Allylic Coupling Reactions

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F14%3A00423458" target="_blank" >RIV/67985858:_____/14:00423458 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/14:43885016
Result on the web
<a href="http://dx.doi.org/10.1016/j.ica.2013.07.020" target="_blank" >http://dx.doi.org/10.1016/j.ica.2013.07.020</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.ica.2013.07.020" target="_blank" >10.1016/j.ica.2013.07.020</a>

Result language
angličtina
Original language name
Titanocene Dichloride Complexes Bonded to Carbosilane Dendrimers Via a Spacer of Variable Length ? Molecular Dynamics Calculations and Catalysis of Allylic Coupling Reactions
Original language description
Carbosilane metallodendrimers of the first and second generation containing 4, 8 or 16 titanocene dichloride endgroups were prepared by the normal hydrosilylation method. Different chain lengths of the carbon spacer between the dendrimer and the Cp linkage were investigated. Computer atomistic models of the second generation metallodendrimers with the length of carbon spacer n = 1, 3 and 5 carbon atoms were created, parametrized, and consequently simulated in THF solvent using molecular dynamics. It wasshown that the dendrimers with the longest spacers are the most accessible for reagents, that there is no significant backfolding in those structures and that dynamic Ti-Ti distances are so large, that independent behavior of metallocene parts may be expected. Dendrimers of the second generation with 8 and 16 end groups and the five carbon spacer were used in the catalytic system with manganese metal to efficiently catalyze allylic coupling reactions with low catalyst loadings.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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