The reactivity of triplet carbenes: An ab initio study

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Abstract

An ab initio theoretical study of the first addition step of several triplet carbenes to ethylene, has been carried out using the 3-21G basis set and introducing the correlation theory with the Møller-Plesset perturbation theory up to second order. The results obtained have allowed us to do a comparative study on the effect of introducing substituents into the carbene. The possibility of defining a philicity scale for triplet carbenes in a similar way to the one determined for singlet carbenes is discussed. © 1988.
Original languageEnglish
Pages (from-to)17-24
JournalJournal of Molecular Structure: THEOCHEM
Volume164
Issue number1-2
DOIs
Publication statusPublished - 1 Jan 1988

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