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Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

โœ Scribed by Abraham F. Jalbout; Fouad N. Jalbout; Hadi Y. Alkahby


Book ID
114141522
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
105 KB
Volume
546
Category
Article
ISSN
0166-1280

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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