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Carbide Dihydrides: Carbonaceous Species Identified in Ta4+-Mediated Methane Dehydrogenation.
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2020-09-23 , DOI: 10.1002/anie.202010794 Jozef Lengyel 1 , Nikita Levin 1 , Frank J Wensink 2 , Olga V Lushchikova 2 , Robert N Barnett 3 , Uzi Landman 3 , Ueli Heiz 1 , Joost M Bakker 2 , Martin Tschurl 1
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2020-09-23 , DOI: 10.1002/anie.202010794 Jozef Lengyel 1 , Nikita Levin 1 , Frank J Wensink 2 , Olga V Lushchikova 2 , Robert N Barnett 3 , Uzi Landman 3 , Ueli Heiz 1 , Joost M Bakker 2 , Martin Tschurl 1
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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 H2Ta4C+ carbide dihydride structure over those indicative for a HTa4CH+ 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 H2MC+ carbide dihydride structure implies that it is imperative to consider this often‐neglected class of carbonaceous intermediates in the reaction of metals with hydrocarbons.
中文翻译：
碳化氢：在Ta4 +介导的甲烷脱氢中鉴定出的碳质物种。
使用红外多光子离解（IRMPD）光谱结合量子化学计算，对气相Ta 4 +团簇的甲烷脱氢产物进行结构表征。所获得的[4Ta，C，2H] +光谱显示，H 2 Ta 4 C +碳化二氢结构的振动带相对于指示HTa 4 CH +乙炔氢化物的振动带占主导地位，这已通过采用各种研究的明确证实甲烷同位素。由于金属阳离子M +引起的甲烷脱氢通常会导致MCH 2 +卡宾或HMCH的形成+碳氢化物结构，观察到H 2 MC +碳化二氢结构意味着在金属与碳氢化合物的反应中必须考虑这类经常被忽略的碳质中间体。
更新日期：2020-09-23
中文翻译：
碳化氢：在Ta4 +介导的甲烷脱氢中鉴定出的碳质物种。
使用红外多光子离解（IRMPD）光谱结合量子化学计算，对气相Ta 4 +团簇的甲烷脱氢产物进行结构表征。所获得的[4Ta，C，2H] +光谱显示，H 2 Ta 4 C +碳化二氢结构的振动带相对于指示HTa 4 CH +乙炔氢化物的振动带占主导地位，这已通过采用各种研究的明确证实甲烷同位素。由于金属阳离子M +引起的甲烷脱氢通常会导致MCH 2 +卡宾或HMCH的形成+碳氢化物结构，观察到H 2 MC +碳化二氢结构意味着在金属与碳氢化合物的反应中必须考虑这类经常被忽略的碳质中间体。
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