On the Origin of Optical Activity in Tris-diamine Complexes of Co(Ill) and Rh(III): A Simple Model Based on Time-Dependent Density Function Theory.

Time-dependent density functional theory (TD-DFT) is applied to the CD spectra of Λ(δδδ)-(+)-[Co(S-pn)(en)] (n = 1, 2, 3) and Λ(δδδ)-(+)-[Co(en)] as well as the stereoisomers Λ-((δ)(λ))-(-)-[Co(S-pn)(en)] (n = 1, 2, 3) and Δ(δδδ)-(-)-[Co(en)]. Theory is able to reproduce the major differences in the...

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Publicado en:	Journal of the American Chemical Society Vol. 127; no. 3; pp. 975 - 986
Autores principales:	Jorge, Francisco Elias, Autschbach, Jochen, Ziegler, Tom
Formato:	Artículo
Publicado:	American Chemical Society 1/26/2005
Materias:	Density functionals Cobalt Functional analysis Spectrum analysis Amines Mathematical complexes
Acceso en línea:	Ver este registro en EBSCOhost