Thermal hydrogen-atom transfer from methane: the role of radicals and spin states in oxo-cluster chemistry |
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Authors: | Dietl Nicolas Schlangen Maria Schwarz Helmut |
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Institution: | 1. Institut für Chemie, Technische Universit?t Berlin, Strasse des 17. Juni 135, 10623 Berlin (Germany);2. Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia) |
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Abstract: | Hydrogen-atom transfer (HAT), as one of the fundamental reactions in chemistry, is investigated with state-of-the-art gas-phase experiments in conjunction with computational studies. The focus of this Minireview concerns the role that the intrinsic properties of gaseous oxo-clusters play to permit HAT reactivity from saturated hydrocarbons at ambient conditions. In addition, mechanistic implications are discussed which pertain to heterogeneous catalysis. From these combined experimental/computational studies, the crucial role of unpaired spin density at the abstracting atom becomes clear, in distinct contrast to recent conclusions derived from solution-phase experiments. |
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Keywords: | C?H activation density functional calculations gas‐phase reactions hydrogen‐atom transfer reaction mechanisms |
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