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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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 127; no. 3; pp. 975 - 986
Main Authors:	Jorge, Francisco Elias, Autschbach, Jochen, Ziegler, Tom
Format:	Article
Published:	American Chemical Society 1/26/2005
Subjects:	Density functionals Cobalt Functional analysis Spectrum analysis Amines Mathematical complexes
Online Access:	View this record in EBSCOhost