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Quantifying the Binding Interactions Between CuII and Peptide Residues in the Presence and Absence of Chromophores
Published on: April 5, 2022
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Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes
Ivan Kodrin1, Mladen Borovina1, Luka Šmital1
1Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, Zagreb, Croatia. mdjakovic@chem.pmf.hr.
Dalton Transactions (Cambridge, England : 2003)
|October 10, 2019
Summary
Electrostatic potential models effectively predict supramolecular interactions in copper(II) coordination compounds. Molecular electrostatic potential (MEP) differences guide connectivity, with auxiliary interactions resolving ambiguities in specific cases.
Area of Science:
- Coordination Chemistry
- Supramolecular Chemistry
- Computational Chemistry
Background:
- Understanding supramolecular interactions is crucial for designing functional coordination compounds.
- Predicting the specific assembly of metal-organic complexes remains a challenge.
- Electrostatic contributions play a significant role in molecular recognition and self-assembly.
Purpose of the Study:
- To develop a simple electrostatic model for rationalizing supramolecular interactions in Cu(II) coordination compounds.
- To investigate the predictive power of molecular electrostatic potential (MEP) differences for supramolecular connectivity.
- To identify factors influencing structural outcomes in ambiguous interaction scenarios.
Main Methods:
- Synthesis and structural characterization of ten Cu(II) coordination compounds.
- Utilizing acac-based anions (hexafluoroacetylacetonato, trifluoroacetylacetonato) and pyridine-oxime ligands.
- Calculation of molecular electrostatic potential (MEP) values at hydrogen-bond acceptor sites.
Main Results:
- A model based on electrostatic contributions successfully rationalized observed supramolecular interactions.
- MEP differences at competing hydrogen-bond acceptor sites provided guidelines for predicting supramolecular connectivity.
- A 'grey zone' was identified where MEP differences were inconclusive, with weak auxiliary interactions determining the final structure.
Conclusions:
- Simple electrostatic models are effective for predicting supramolecular assembly in Cu(II) coordination complexes.
- MEP calculations offer valuable insights into controlling supramolecular architecture.
- Auxiliary interactions are critical for resolving structural ambiguities in the 'grey zone' of electrostatic potential differences.
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