Single versus double insertion in a simple intermolecular carbene reaction | Zendy

Jug Karl | Zendy; Mishra P. C. | Zendy

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Single versus double insertion in a simple intermolecular carbene reaction

Author(s) -

Jug Karl,

Mishra P. C.

Publication year - 1983

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560230312

Subject(s) - carbene , insertion reaction , chemistry , radical , intermolecular force , transition state , computational chemistry , molecule , catalysis , organic chemistry

The carbene reaction 1 CH 2 + C 2 H 6 was studied with the semiempirical method SINDO 1. The pertinent transition states and products were obtained by geometry optimization on a CI surface. We find the insertion reaction forming C 3 H 8 greatly favored compared to the double insertion leading to CH 4 + C 2 H 4 . The result is qualitatively the same for the reaction of the two possible intermediate radicals CH 3 and C 2 H 5 . The geometries and energies of all transition states are presented.

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