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Statements

Subject Item
n2:RIV%2F44555601%3A13440%2F14%3A43885016%21RIV15-GA0-13440___
rdf:type
n11:Vysledek skos:Concept
rdfs:seeAlso
http://www.sciencedirect.com/science/article/pii/S0020169313003915#
dcterms:description
Carbosilane metallodendrimers of the first generation Si{CH2CH2CH2SiMe2CH2CH2SiMe2(CH2)n C5H4TiCl2C5H5}4 and Si{CH2CH2CH2SiMe[CH2CH2SiMe2(CH2)n C5H4TiCl2C5H5]2}4 (n = 1, 5) and of the second generation Si{CH2CH2CH2SiMe[CH2CH2CH2SiMe2CH2CH2SiMe2(CH2)n C5H4TiCl2C5H5]2}4 (n = 1, 5) and Si{CH2CH2CH2SiMe[CH2CH2CH2SiMe(CH2CH2SiMe2(CH2)n C5H4TiCl2C5H5)2]2}4 (n = 5) were prepared, purified using GPC-NMR and GPC, and characterized by multinuclear NMR, IR and ESI-TOF mass spectrometry. 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. The equilibrated dendrimer model structures were analyzed to provide inter alia density distribution of selected molecular components. It was shown that (i) average distance between the closest pairs of Ti atoms (around 11), (ii) permanent accessibility of Ti atoms from many sites even if they were in close contact with another Ti atom, and (iii) high dynamics of titanocene groups were favorable conditions to fully use all Ti atoms for the catalytic reaction in case of the longest five carbon spacer. 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 catalyze allylic coupling reactions of cinnamyl and geranyl bromides with low catalyst loadings. Carbosilane metallodendrimers of the first generation Si{CH2CH2CH2SiMe2CH2CH2SiMe2(CH2)n C5H4TiCl2C5H5}4 and Si{CH2CH2CH2SiMe[CH2CH2SiMe2(CH2)n C5H4TiCl2C5H5]2}4 (n = 1, 5) and of the second generation Si{CH2CH2CH2SiMe[CH2CH2CH2SiMe2CH2CH2SiMe2(CH2)n C5H4TiCl2C5H5]2}4 (n = 1, 5) and Si{CH2CH2CH2SiMe[CH2CH2CH2SiMe(CH2CH2SiMe2(CH2)n C5H4TiCl2C5H5)2]2}4 (n = 5) were prepared, purified using GPC-NMR and GPC, and characterized by multinuclear NMR, IR and ESI-TOF mass spectrometry. 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. The equilibrated dendrimer model structures were analyzed to provide inter alia density distribution of selected molecular components. It was shown that (i) average distance between the closest pairs of Ti atoms (around 11), (ii) permanent accessibility of Ti atoms from many sites even if they were in close contact with another Ti atom, and (iii) high dynamics of titanocene groups were favorable conditions to fully use all Ti atoms for the catalytic reaction in case of the longest five carbon spacer. 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 catalyze allylic coupling reactions of cinnamyl and geranyl bromides with low catalyst loadings.
dcterms:title
Titanocene dichloride complexes bonded to carbosilane dendrimers via a spacer of variable length - Molecular dynamics calculations and catalysis of allylic coupling reactions Titanocene dichloride complexes bonded to carbosilane dendrimers via a spacer of variable length - Molecular dynamics calculations and catalysis of allylic coupling reactions
skos:prefLabel
Titanocene dichloride complexes bonded to carbosilane dendrimers via a spacer of variable length - Molecular dynamics calculations and catalysis of allylic coupling reactions Titanocene dichloride complexes bonded to carbosilane dendrimers via a spacer of variable length - Molecular dynamics calculations and catalysis of allylic coupling reactions
skos:notation
RIV/44555601:13440/14:43885016!RIV15-GA0-13440___
n3:aktivita
n18:P n18:I
n3:aktivity
I, P(GA13-06989S), P(LC06070)
n3:cisloPeriodika
SI Part A
n3:dodaniDat
n5:2015
n3:domaciTvurceVysledku
n10:2991098 n10:1437380
n3:druhVysledku
n19:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
50626
n3:idVysledku
RIV/44555601:13440/14:43885016
n3:jazykVysledku
n7:eng
n3:klicovaSlova
Titanocene dichloride; Molecular dynamics; Metallodendrimers; Allylic homocoupling
n3:klicoveSlovo
n12:Allylic%20homocoupling n12:Molecular%20dynamics n12:Metallodendrimers n12:Titanocene%20dichloride
n3:kodStatuVydavatele
CH - Švýcarská konfederace
n3:kontrolniKodProRIV
[A3014F238E44]
n3:nazevZdroje
Inorganica chimica acta
n3:obor
n4:CC
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
8
n3:projekt
n20:GA13-06989S n20:LC06070
n3:rokUplatneniVysledku
n5:2014
n3:svazekPeriodika
409
n3:tvurceVysledku
Fajgar, R. Sýkora, J. Strašák, T. Malý, Marek Jaroschik, F. Karban, J. Harakat, D. Čermák, Jan
n3:wos
000327530800014
s:issn
0020-1693
s:numberOfPages
10
n9:doi
10.1016/j.ica.2013.07.020
n14:organizacniJednotka
13440