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Quantification of stereochemical communication in metal-organic assemblies

Quantification of stereochemical communication in metal-organic assemblies

Castilla, Ana Maria ORCID: 0000-0002-5895-6190, Mille, Mark A. ORCID: 0000-0002-1403-3343, Nitschke, Jonathan R. ORCID: 0000-0002-4060-5122 and Smulders, Maarten M. J. ORCID: 0000-0002-6855-0426 (2016) Quantification of stereochemical communication in metal-organic assemblies. Angewandte Chemie International Edition, 55 (36). pp. 10616-10620. ISSN 1433-7851 (Print), 1521-3773 (Online) (doi:

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The derivation and application of a statistical mechanical model to quantify stereochemical communication in metal–organic assemblies is reported. The factors affecting the stereochemical communication within and between the metal stereocenters of the assemblies were experimentally studied by optical spectroscopy and analyzed in terms of a free energy penalty per “incorrect” amine enantiomer incorporated, and a free energy of coupling between stereocenters. These intra- and inter-vertex coupling constants are used to track the degree of stereochemical communication across a range of metal–organic assemblies (employing different ligands, peripheral amines, and metals); temperature-dependent equilibria between diastereomeric cages are also quantified. The model thus provides a unified understanding of the factors that shape the chirotopic void spaces enclosed by metal–organic container molecules.

Item Type: Article
Uncontrolled Keywords: cage compounds; diastereoselectivity; statistical mechanics; stereochemical communication; supramolecular chemistry
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Faculty / School / Research Centre / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > School of Science (SCI)
Last Modified: 26 Jan 2023 08:49

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