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Issue 43, 2019
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Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes

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Abstract

A simple model focusing on electrostatic contributions to interaction energies was found to be very effective for rationalizing the appearance of specific supramolecular interactions in a series of Cu(II) coordination compounds. The experimental space was provided by a combination of Cu(II) cations with acac-based anions (hexafluoracetylacetonato and trifluoracetylacetonato) and a series of pyridine-oxime ligands (3-pyridinealdoxime, methyl 3-pyridyl ketoxime, 4-pyridinealdoxime, methyl 4-pyridyl ketoxime, phenyl 4-pyridyl ketoxime). The calculated molecular electrostatic potential (MEP) values at competing hydrogen-bond acceptor sites, for ten structurally characterized complexes, provided guidelines for predicting supramolecular connectivity in cases when the MEP difference exceeded certain cut-off values, while two different and well-defined outcomes are possible within the so called ‘grey zone’, delineated by a range of MEP differences. It was also shown that the structural outcome within this region is determined by the influence of relatively weak, but distinct, auxillary interactions.

Graphical abstract: Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes

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Publication details

The article was received on 16 Aug 2019, accepted on 30 Sep 2019 and first published on 09 Oct 2019


Article type: Paper
DOI: 10.1039/C9DT03346G
Dalton Trans., 2019,48, 16222-16232

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    Exploring and predicting intermolecular binding preferences in crystalline Cu(II) coordination complexes

    I. Kodrin, M. Borovina, L. Šmital, J. Valdés-Martínez, C. B. Aakeröy and M. Đaković, Dalton Trans., 2019, 48, 16222
    DOI: 10.1039/C9DT03346G

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