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| Description
| - Computational studies and FT-ICR mass spectrometric measurements of homonuclear Pt2+/- clusters with ammonia are reported. While ammonia is dehydrogenated with either cluster type, the reaction efficiencies .FI. are quite different. For the Pt2+/NH3 system, .FI. = 0.27 was reported in a previous study (K. Koszinowski, D. Schröder, H. Schwarz, J. Phys. Chem. A 107 (2003) 4999 – 5006); in contrast, the anionic couple Pt2´´/NH3 exhibits a much lower efficiency with .FI. = 0.0033. DFT-based relativistic calculations of the reaction paths provide an explanation for this distinct behavior, with maximum energies along the reaction path of -13.3 kcal/mol for the cationic and +1.4 kcal/mol for the anionic clusters relative to the reactants. The recently proposed mechanism for the Pt2+/NH3 system (D. Xu, X.-Y. Chen, S.-G. Wang, Int. J. Quantum Chem. 107 (2007) 1985 – 1993) needs to be modified to account for the experimental findings.
- Computational studies and FT-ICR mass spectrometric measurements of homonuclear Pt2+/- clusters with ammonia are reported. While ammonia is dehydrogenated with either cluster type, the reaction efficiencies .FI. are quite different. For the Pt2+/NH3 system, .FI. = 0.27 was reported in a previous study (K. Koszinowski, D. Schröder, H. Schwarz, J. Phys. Chem. A 107 (2003) 4999 – 5006); in contrast, the anionic couple Pt2´´/NH3 exhibits a much lower efficiency with .FI. = 0.0033. DFT-based relativistic calculations of the reaction paths provide an explanation for this distinct behavior, with maximum energies along the reaction path of -13.3 kcal/mol for the cationic and +1.4 kcal/mol for the anionic clusters relative to the reactants. The recently proposed mechanism for the Pt2+/NH3 system (D. Xu, X.-Y. Chen, S.-G. Wang, Int. J. Quantum Chem. 107 (2007) 1985 – 1993) needs to be modified to account for the experimental findings. (en)
- V práci je studována reakce homonukleárních klastrů Pt2+/- s amoniakem pomocí kvantové chemie a FT-ICR hmotnostní spektroskopie. I když je amoniak dehydrogenován oběma klastry, účinnost obou reakcí .FI. se podstatně liší. Pro systém Pt2+/NH3 byla hodnota .FI. = 0.27 publikována v předcházející práci (K. Koszinowski, D. Schröder, H. Schwarz, J. Phys. Chem. A 107 (2003) 4999 – 5006); anion Pt2´´/NH3 vykazuje mnohem menší účinnost .FI. = 0.0033. Relativistické DFT výpočty reakčních cest umožňují vysvětlit toto rozdílné chování: Nejvyšší bariéry podél reakčních cest vzhledem k energii reaktantů činí -13.3 kcal/mol pro kation a +1.4 kcal/mol pro anion. Nedávno navrhnutý reakční mechanismus pro systém Pt2+/NH3 (D. Xu, X.-Y. Chen, S.-G. Wang, Int. J. Quantum Chem. 107 (2007) 1985 – 1993) je nutné pozměnit, aby vyhovoval experimentálním poznatkům. (cs)
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| Title
| - Gas-phase reactivities of charged platinum dimers with ammonia: A combined experimental/theoretical study
- Reaktivita nabitých dimerů platiny s amoniakem v plynné fázi: Kombinovaná experimentální/teoretická studie (cs)
- Gas-phase reactivities of charged platinum dimers with ammonia: A combined experimental/theoretical study (en)
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| skos:prefLabel
| - Gas-phase reactivities of charged platinum dimers with ammonia: A combined experimental/theoretical study
- Reaktivita nabitých dimerů platiny s amoniakem v plynné fázi: Kombinovaná experimentální/teoretická studie (cs)
- Gas-phase reactivities of charged platinum dimers with ammonia: A combined experimental/theoretical study (en)
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| skos:notation
| - RIV/61388955:_____/08:00093965!RIV08-AV0-61388955
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/08:00093965
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| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - platinum dimers; ammonia; mass-spectrometry (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Ončák, Milan
- Schwarz, H.
- Cao, Y.
- Zahradník, Rudolf
- Beyer, M. K.
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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| is http://linked.open...avai/riv/vysledek
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