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A theoretical study on the exciton circular dichroism of propeller‐like metal complexes of bipyridine and tripodal tris(2‐pyridylmethyl)amine derivatives
Author(s) -
Fan Jing,
Ziegler Tom
Publication year - 2011
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.20894
Subject(s) - chemistry , tris , chirality (physics) , circular dichroism , amine gas treating , ruthenium , bipyridine , exciton , crystallography , density functional theory , magnetic circular dichroism , metal , spectral line , zinc , photochemistry , computational chemistry , organic chemistry , crystal structure , catalysis , biochemistry , physics , quantum mechanics , astronomy , nambu–jona lasinio model , quark , chiral symmetry breaking
Time‐dependent density functional theory (TD‐DFT) has been employed to simulate the circular dichroism (CD) spectra of bipyridyl ruthenium(II) complexes as well as zinc(II) and copper(II) complexes containing tris(2‐pyridylmethyl)amine (TPA) derivatives. A qualitative model is used to account for the mechanism by which the bis‐ and tris‐bipyridine complexes (or analogous systems) exhibit exciton CD. The model is further used to predict the sign of the exciton CD bands. The predictions are in agreement with experiment and DFT calculations. A comprehensive analysis is presented of the subtle differences in the CD spectra of this series of related complexes. Chirality, 2011. © 2010 Wiley‐Liss, Inc.