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High level of ab initio and density functional theory evaluation of the CO bond dissociation energies in the dimethyl ether anion

✍ Scribed by Branko S. Jursic

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
155 KB
Volume
73
Category
Article
ISSN
0020-7608

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✦ Synopsis

The computational study of four possible first steps for the Wittig rearrangement of the dimethyl ether anion was investigated with a highly accurate complete basis set ab initio and density functional theory method. The initial step in all of these pathways is the C-O bond breaking. The energies for these paths were computed w x and compared with the discussion of the mechanism of the Wittig 1, 2 -rearrangement.

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