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Algorithms for the determination of binding constants and enantiomeric excess in complex host : guest equilibria
Amanda E Hargrove1, Zhenlin Zhong, Jonathan L Sessler
1Department of Chemistry and Biochemistry, The University of Texas at Austin, 1 University Station A5300, Austin, TX, 78712, USA. anslyn@austin.utexas.edu , sessler@mail.utexas.edu ; ; Tel: +1 512 471 0068.
Abstract:
The determination of binding constants is central to many areas of research, supramolecular chemistry in particular. Traditional nonlinear regression analysis, however, cannot be applied to complex systems unless certain assumptions are undertaken, which often limits the reliability of such calculations. Our group has developed an iterative method using commercial software that allows for the rigorous determination of binding constants in a variety of systems, including 1 : 2 complexes, indicator displacement assays, and enantioselective indicator displacement assays. The improved accuracy of the values obtained in the latter case, in turn, allows for a more precise determination of ee in competitive equilibria.
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Stereoisomerism
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...

