About: Decomposition of neutral, singly, and doubly protonated benzoquinone in the gas phase     Goto   Sponge   NotDistinct   Permalink

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  • Unimolekulátní fragmentace jednou a dvojnásobně protonovaného ortho-, meta- a para-benzochinonu (BQH+ a BQH22+) jsou studovány pomocí tandemové hmotnostní spektrometrie. Hlavní fragmentační cesty vedou k eliminaci molekuly CO z BQH+ a vyražení protonovaného CO z BQH2+. Reakční mechanismy jsou objasněny pomocí isotopického značení a B3LYP výpočtů. Výsledky ukazují, že dané reakce probíhají analogickým způsobem jako dekarbonylace neutrálních benzochinonů, které vedou k cyklopentadienonům. Jednonásobná protonace vede k usnadnění všech kroků na reakční cestě, přičemž vzniká CO a O-protonovaný cyklopentadienon. Oproti tomu dvojnásobná protonace vede k opětovnému zvýšení všech bariér a tvoří se COH+ a O-protonovaný cyklopentadienon. Tento hlavní proces fragmentace BQH22+ je doprovozen dvěmi minoritními kanály, které vedou k eliminaci neutrálního oxidu uhelnatého a vody. Protonová affinita para-BQH+ je odhadnuta jako 2.9 ± 0.3 eV. (cs)
  • The unimolecular fragmentationas of singly and doubly protonated ortho-, meta-, and para-benzoqionones (BQH+ and BQH22+, resp.) are studied by tandem mass spectrometry. The dominant fragmentation pathwazs lead to the elimination of a neutral CO molecule from BQH+ and, by charge separation, to the expulsion of protonated CO from BQH22+. Reaction mechanisms are elucidated based on labeling experiments and UB3LYP calculations. These results reveal that the respective reactions proceed in an analogous fashion to the decarbonylation of neutral benzoquinones, which decompose into carbon monoxide and cyclopentadienone. Single protonation facilitates all steps on the reaction pathway with neutral CO and O-protonated cyclopentadienone as final products.
  • The unimolecular fragmentationas of singly and doubly protonated ortho-, meta-, and para-benzoqionones (BQH+ and BQH22+, resp.) are studied by tandem mass spectrometry. The dominant fragmentation pathwazs lead to the elimination of a neutral CO molecule from BQH+ and, by charge separation, to the expulsion of protonated CO from BQH22+. Reaction mechanisms are elucidated based on labeling experiments and UB3LYP calculations. These results reveal that the respective reactions proceed in an analogous fashion to the decarbonylation of neutral benzoquinones, which decompose into carbon monoxide and cyclopentadienone. Single protonation facilitates all steps on the reaction pathway with neutral CO and O-protonated cyclopentadienone as final products. (en)
Title
  • Decomposition of neutral, singly, and doubly protonated benzoquinone in the gas phase
  • Decomposition of neutral, singly, and doubly protonated benzoquinone in the gas phase (en)
  • Rozpad neutrálního, jednou a dvojnásobně protonovaného benzochinonu v plynné fázi (cs)
skos:prefLabel
  • Decomposition of neutral, singly, and doubly protonated benzoquinone in the gas phase
  • Decomposition of neutral, singly, and doubly protonated benzoquinone in the gas phase (en)
  • Rozpad neutrálního, jednou a dvojnásobně protonovaného benzochinonu v plynné fázi (cs)
skos:notation
  • RIV/61388955:_____/05:00000627!RIV06-AV0-61388955
http://linked.open.../vavai/riv/strany
  • 628;638
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika
  • 13
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 517060
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/05:00000627
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • density functional calculation; dications; electron-deficient compounds; protonation (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV
  • [688465364EE8]
http://linked.open...i/riv/nazevZdroje
  • Chemistry European Journal
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 11
http://linked.open...iv/tvurceVysledku
  • Schwarz, H.
  • Roithová, Jana
  • Schröder, D.
http://linked.open...n/vavai/riv/zamer
issn
  • 0947-6539
number of pages
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