Reactivity and Selectivity in the Wittig Reaction: A Computational Study.

The salt-free Wittig reaction of non-, semi-, and stabilized ylides has been investigated on realistic systems using density functional theory (DFT) calculations, including continuum solvation. Our results provide unequivocal support for the generally accepted mechanism and are in very good agreemen...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 128; no. 7; pp. 2394 - 2410
Main Authors:	Robiette, Raphaël, Richardson, Jeffery, Aggarwal, Varinder K., Harvey, Jeremy N.
Format:	Article
Published:	American Chemical Society 2/22/2006
Subjects:	Wittig reaction Density functionals Feasibility studies Nonmetals Chemical reactions Solution (Chemistry)
Online Access:	View this record in EBSCOhost