On Searching for a Stepwise Channel for the Mechanism of a 1,3-Dipolar Cycloaddition between a Thiocarbonyl S-Oxide and C20 Fullerene using Born–Oppenheimer ab Initio QM/MM Molecular Dynamics
Abstract:The probability of existence of a stepwise route which is in parallel with the well-known concerted pathway for the mechanism of 1,3-dipolar cycloaddition is debated by many researchers. As the route is stepwise, it would lead to emergence of at least a metastable intermediate which would produce some stereoisomers such as enantiomers and diastereomers. In 1986 the first clear stepwise example for a 1,3-dipolar cycloaddition was reported by Huisgen where an electron-poor alkene was reacted with a thiocarbonyl … Show more
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