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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.