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Issue 2, 2015
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Vapochromic properties versus metal ion coordination of β-bispyrazolato–copper(II) coordination polymers: a first-principles investigation

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Abstract

A series of monoadducts of the β-bispyrazolato–copper(II) one-dimensional coordination polymer is investigated with plane-wave density functional theory–dispersive interactions (DFT-D) calculations. It was found that weak Lewis bases, such as H2O and CH3OH, prefer a symmetric bridging coordination to the Cu(II) ions, which in turn assume a highly distorted 4 + 2 octahedral configuration. Stronger Lewis bases, namely, NH3 and pyridine, prefer instead to bind to a single Cu(II) ion, which adopts a 5-fold coordination in a square-pyramidal environment. A semi-bridging coordination, corresponding to a 5 + 1 distorted octahedral Cu(II) environment, is finally predicted for molecules of intermediate Lewis basicity, such as CH3CN. The soundness of these results is corroborated by a good correlation found between the theoretical coordination number of the Cu(II) ions, the computed spin-down fundamental band gap, and the experimentally observed vapochromic effects.

Graphical abstract: Vapochromic properties versus metal ion coordination of β-bispyrazolato–copper(ii) coordination polymers: a first-principles investigation

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Publication details

The article was received on 03 Jul 2014, accepted on 19 Sep 2014 and first published on 22 Sep 2014


Article type: Paper
DOI: 10.1039/C4CE01373E
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Citation: CrystEngComm, 2015,17, 407-411
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    Vapochromic properties versus metal ion coordination of β-bispyrazolato–copper(II) coordination polymers: a first-principles investigation

    M. Casarin, D. Forrer, L. Pandolfo, C. Pettinari and A. Vittadini, CrystEngComm, 2015, 17, 407
    DOI: 10.1039/C4CE01373E

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