A one-step four-bond-breaking reaction catalyzed by an electron |
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| Authors: | Daly Davis Victor P Vysotskiy Y Sajeev Lorenz S Cederbaum |
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| Affiliation: | Theoretische Chemie, Physikalisch‐Chemisches Institut, Universit?t Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany) |
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| Abstract: | Molecular demolition: Long-lived compound states involving a low-energy electron and a molecule generally involve the breaking of only one σ?bond in the first elementary reaction step. Using high-level ab?initio quantum-chemical methods, four-bond breaking in an elementary reaction step has been identified. Upon electron impact, a bicyclic molecule is shown to break four σ?bonds in a concerted and essentially barrierless reaction step, producing three closed-shell neutral molecules. |
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| Keywords: | ab initio calculations catalytic electrons concerted reactions metastable compounds reaction mechanisms |
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