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Single versus double insertion in a simple intermolecular carbene reaction (1983)

Jug, Karl ; Mishra, P. C.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 23 (1983), S. 887-890

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The carbene reaction 1CH2 + C2H6 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 C3H8 greatly favored compared to the double insertion leading to CH4 + C2H4. The result is qualitatively the same for the reaction of the two possible intermediate radicals CH3 and C2H5. The geometries and energies of all transition states are presented.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560230312

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