About: Bis(.eta.5-cyclopentadienyl)titanium(II) in the Gas Phase. Mass Spectrometric and Computational Study of the Structure and Reactivity

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About: Bis(.eta.5-cyclopentadienyl)titanium(II) in the Gas Phase. Mass Spectrometric and Computational Study of the Structure and Reactivity Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Monomerní bis(.eta.5-cyclopentadienyl)titanium(II), titanocen, byl přípraven v plynné fází termolýzou komplexu titanocenu s bis(trimethylsilyl)acetylenem. Tato nestabilní sloučenina byla charakterizována metodami hmotnostní spektrometrie. Na základě výpočtů metodou DFT je zřejmé, že tripletní základní stav titanocenu je kineticky stabilní vůči izomeraci. Na základě výpočtu energií pomocí metody DFT byl navržen mechanismus tvorby dimerního titanocenu, ve kterém se předpokláda jako klíčový intermediát bis(.eta.5-cyclopentadienyl)titanium hydrid. (cs) Bis(.eta.5-cyclopentadienyl)titanium(II), titanocene, was generated in the gas phase by a thermolysis of the titanocene complex with bis(trimethylsilyl)acetylene. This elusive compound was characterized by means of mass spectrometric methods. Density functional theory (DFT) calculations indicated that the triplet ground state titanocene is kinetically stable towards the unimolecular isomerizations. Based on a DFT calculated energetics, a mechanism of the formation of a titanocene dimer, was proposed, which was based on a formation of bis(.eta.5-cyclopentadienyl)titanium hydride as a key intermediate. Bis(.eta.5-cyclopentadienyl)titanium(II), titanocene, was generated in the gas phase by a thermolysis of the titanocene complex with bis(trimethylsilyl)acetylene. This elusive compound was characterized by means of mass spectrometric methods. Density functional theory (DFT) calculations indicated that the triplet ground state titanocene is kinetically stable towards the unimolecular isomerizations. Based on a DFT calculated energetics, a mechanism of the formation of a titanocene dimer, was proposed, which was based on a formation of bis(.eta.5-cyclopentadienyl)titanium hydride as a key intermediate. (en)
Title	Bis(.eta.5-cyclopentadienyl)titanium(II) in the Gas Phase. Mass Spectrometric and Computational Study of the Structure and Reactivity Bis(.eta.5-cyclopentadienyl)titanium(II) in the Gas Phase. Mass Spectrometric and Computational Study of the Structure and Reactivity (en) Bis(g5-cyclopentadienyl)titanium(II), titanocen v plynné fázi: Hmotnostní spektrometrie a počítačové studie struktury a reaktivity (cs)
skos:prefLabel	Bis(.eta.5-cyclopentadienyl)titanium(II) in the Gas Phase. Mass Spectrometric and Computational Study of the Structure and Reactivity Bis(.eta.5-cyclopentadienyl)titanium(II) in the Gas Phase. Mass Spectrometric and Computational Study of the Structure and Reactivity (en) Bis(g5-cyclopentadienyl)titanium(II), titanocen v plynné fázi: Hmotnostní spektrometrie a počítačové studie struktury a reaktivity (cs)
skos:notation	RIV/61388955:_____/07:00049072!RIV07-AV0-61388955
http://linked.open.../vavai/riv/strany	4073;4083
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAB4040201), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	19
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Kubišta, Jiří Polášek, Miroslav
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	412005
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/07:00049072
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	titanocene; titanocene hydride; titanocene dimer; mass-spectrometry; DFT calculation (en)
http://linked.open.../riv/klicoveSlovo	titanocene dimer titanocene hydride DFT calculation mass-spectrometry titanocene
http://linked.open...odStatuVydavatele	CH - Švýcarská konfederace
http://linked.open...ontrolniKodProRIV	[BA88F26437FC]
http://linked.open...i/riv/nazevZdroje	Journal of Organometallic Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Modeling metallocene catalysts in the gaseous phase
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	692
http://linked.open...iv/tvurceVysledku	Kubišta, Jiří Polášek, Miroslav
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0022-328X
number of pages	11 (xsd:int)

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