Number of the records: 1

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

SYSNO ASEP	0423458
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Titanocene Dichloride Complexes Bonded to Carbosilane Dendrimers Via a Spacer of Variable Length – Molecular Dynamics Calculations and Catalysis of Allylic Coupling Reactions
Author(s)	Strašák, Tomáš (UCHP-M)_{RID, ORCID, SAI} Jaroschik, F. (FR) Malý, M. (CZ) Čermák, Jan (UCHP-M)_{RID, ORCID, SAI} Sýkora, Jan (UCHP-M)_{RID, ORCID, SAI} Fajgar, Radek (UCHP-M)_{RID, ORCID, SAI} Karban, Jindřich (UCHP-M)_{RID, ORCID, SAI} Harakat, D. (FR)
Source Title	Inorganica chimica acta. - : Elsevier - ISSN 0020-1693 Roč. 409, SI (2014), s. 137-146
Number of pages	10 s.
Language	eng - English
Country	CH - Switzerland
Keywords	metallodendrimers ; titanocene dichloride ; allylic homocoupling ; molecular dynamics
Subject RIV	CC - Organic Chemistry
R&D Projects	LC06070 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Institutional support	UCHP-M - RVO:67985858
UT WOS	000327530800014
DOI	10.1016/j.ica.2013.07.020
Annotation	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 was shown 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.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2014

Number of the records: 1