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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/44555601:13440/14:43885016

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganica chimica acta

ISSN

0020-1693

e-ISSN

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Svazek periodika

409

Číslo periodika v rámci svazku

SI

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

137-146

Kód UT WoS článku

000327530800014

EID výsledku v databázi Scopus

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