Origin of the S2 Benzylic Effect.

The S2 identity exchange reactions of the fluoride ion with benzyl fluoride and 10 para-substituted derivatives (RCHCHF, R = CH, OH, OCH, NH, F, Cl, CCH, CN, COF, and NO) have been investigated by both rigorous ab initio methods and carefully calibrated density functional theory. Groundbreaking foca...

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Publicado en:	Journal of the American Chemical Society Vol. 130; no. 30; pp. 9887 - 9897
Autores principales:	Galabov, Boris, Nikolova, Valia, Wiike, Jeremiah J., Schaefer III, Henry F., Allen, Wesley D.
Formato:	Artículo
Publicado:	American Chemical Society 7/30/2008
Materias:	Fluorides Density functionals Electronic structure Electrostatics Chemical decomposition
Acceso en línea:	Ver este registro en EBSCOhost