Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism

Present work addresses the reactivity of several phenyl-substituted metal–carbene complexes with 4-methylstyrene by means of density functional theory OPBE simulations. Different paths that lead to cyclopropanation were explored and compared to the olefin metathesis mechanism. For this purpose, we c...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-02, Vol.122 (6), p.1702-1712
Hauptverfasser:	de Brito Sá, E, Rimola, A, Rodríguez-Santiago, L, Sodupe, M, Solans-Monfort, X
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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