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• W2003244516 startingPage "6372" @default.
• W2003244516 abstract "The complete catalytic reaction course for the organolanthanide-mediated intermolecular hydroamination of 1,3-butadiene and n-propylamine by an archetypical [Me2Si(eta5-Me4C5)2NdCH(SiMe3)2] precatalyst was critically scrutinized by employing a reliable gradient-corrected DFT method. A free-energy profile of the overall reaction is presented that is based on the thorough characterization of all crucial elementary steps for a tentative catalytic cycle. A computationally verified, revised mechanistic scenario is proposed which is consistent with the experimentally derived empirical rate law and accounts for crucial experimental observations. It involves kinetically mobile reactant association/dissociation equilibria and facile, reversible intermolecular diene insertion into the Nd-amido bond, linked to turnover-limiting protonolysis of the eta3-butenyl-Nd functionality. The computationally predicted effective kinetics (Delta(tot) = 11.3 kcal mol(-1), Delta(tot) = -35.7 e.u.) are in reasonably good agreement with experimental data for the thoroughly studied hydroamination of alkynes. The thermodynamic and kinetic factors that determine the almost complete regio- and stereoselectivity of the mechanistically diverse intermolecular 1,3-diene hydroamination have been unraveled. The present computational study complements experiments because it allows, first, a more detailed understanding and a consistent rationalization of the experimental results for the hydroamination of 1,3-dienes and primary amines and, second, enhances the insights into general mechanistic aspects of organolanthanide-mediated intermolecular hydroamination." @default.
• W2003244516 created "2016-06-24" @default.
• W2003244516 creator A5035019772 @default.
• W2003244516 date "2005-10-13" @default.
• W2003244516 modified "2023-10-10" @default.
• W2003244516 title "Organolanthanide-Mediated Intermolecular Hydroamination of 1,3-Dienes: Mechanistic Insights from a Computational Exploration of Diverse Mechanistic Pathways for the Stereoselective Hydroamination of 1,3-Butadiene with a Primary Amine Supported by anansa-Neodymocene-Based Catalyst" @default.
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