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Journal Article

MO calculations on electrophilic reactions—II : The addition of hydrogen to methylene, a carbene insertion Process


Kollmar,  Herbert
Max Planck Institute for Medical Research, Max Planck Society;

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Kollmar, H. (1972). MO calculations on electrophilic reactions—II: The addition of hydrogen to methylene, a carbene insertion Process. Tetrahedron, 27(24), 5893-5901. doi:10.1016/0040-4020(72)88122-5.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002D-932B-5
The addition of hydrogen to methylene, the prototype of methylene insertion reactions, is studied with a modified CNDO procedure. Carbene insertions proceed via non least motion processes. The two product orbitals are formed consecutively, each by a steady combination of an occupied and an empty orbital of the reactants. This principle determines the calculated reaction coordinate and leads to a concerted two step mechanism. The chemical consequences of the mechanism are discussed.