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Carbide Dihydrides: Carbonaceous Species Identified in Ta4 + -Mediated Methane Dehydrogenation.

ABSTRACT: The products of methane dehydrogenation by gas-phase Ta4 + clusters are structurally characterized using infrared multiple photon dissociation (IRMPD) spectroscopy in conjunction with quantum chemical calculations. The obtained spectra of [4Ta,C,2H]+ reveal a dominance of vibrational bands of a H2 Ta4 C+ carbide dihydride structure over those indicative for a HTa4 CH+ carbyne hydride one, as is unambiguously verified by studies employing various methane isotopologues. Because methane dehydrogenation by metal cations M+ typically leads to the formation of either MCH2 + carbene or HMCH+ carbyne hydride structures, the observation of a H2 MC+ carbide dihydride structure implies that it is imperative to consider this often-neglected class of carbonaceous intermediates in the reaction of metals with hydrocarbons.

SUBMITTER: Lengyel J 

PROVIDER: S-EPMC7814672 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Carbide Dihydrides: Carbonaceous Species Identified in Ta<sub>4</sub> <sup>+</sup> -Mediated Methane Dehydrogenation.

Lengyel Jozef J   Levin Nikita N   Wensink Frank J FJ   Lushchikova Olga V OV   Barnett Robert N RN   Landman Uzi U   Heiz Ueli U   Bakker Joost M JM   Tschurl Martin M  

Angewandte Chemie (International ed. in English) 20201022 52

The products of methane dehydrogenation by gas-phase Ta<sub>4</sub> <sup>+</sup> clusters are structurally characterized using infrared multiple photon dissociation (IRMPD) spectroscopy in conjunction with quantum chemical calculations. The obtained spectra of [4Ta,C,2H]<sup>+</sup> reveal a dominance of vibrational bands of a H<sub>2</sub> Ta<sub>4</sub> C<sup>+</sup> carbide dihydride structure over those indicative for a HTa<sub>4</sub> CH<sup>+</sup> carbyne hydride one, as is unambiguously  ...[more]

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