Validation of the M—C/H—C Bond Enthalpy Relationship through Application of Density Functional Theory.

Density functional theory has been used to calculate HC and MC bond dissociation enthalpies in order to evaluate the feasibility of correlating relative MC bond enthalpies ΔH(MC) with HC bond enthalpies ΔH(HC) via computational methods. This approach has been tested against two experimental co...

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Publicado en:	Journal of the American Chemical Society Vol. 128; no. 25; pp. 8350 - 8358
Autores principales:	Clot, Eric, Mégret, Claire, Eisenstein, Odile, Perutz, Robin N.
Formato:	Artículo
Publicado:	American Chemical Society 6/28/2006
Materias:	Density functionals Functional analysis Chemical bonds Organometallic chemistry Hydrocarbons Organic compounds
Acceso en línea:	Ver este registro en EBSCOhost