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The reaction between aluminium and dimethyl ether Comparative study of density functional theory and EPR results

✍ Scribed by Fängström, Torbjörn; Kirrander, Adam; Eriksson, Leif A.; Lunell, Sten

Book ID
121371441
Publisher
Royal Society of Chemistry
Year
1998
Tongue
English
Weight
251 KB
Volume
94
Category
Article
ISSN
0956-5000

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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 fo