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Issue 12, 2018
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Formation of a water-mediated assembly of two neutral copper(II) Schiff base fragments with a Cu2(NCS)4 moiety: exploration of non-covalent C–H⋯π(bimetallo ring) interactions

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Abstract

A water molecule is encapsulated in a dimeric assembly of a copper(II) Schiff base complex with a Cu2(NCS)4 moiety. The structure has been confirmed by single crystal X-ray diffraction analysis. Thermogravimetric analysis has been performed to check the stability of the enclathrated water molecule. This theoretical study is devoted to analyzing the stabilization of the H2O molecule in the cavity generated by the formation of the supramolecular dimer of the copper(II) Schiff base moiety in the solid state. The Cu2(NCS)4 moiety exists as a bimetallic eight-membered ring, which behaves as a π-system establishing C–H⋯π interactions with two neighbouring copper(II) Schiff base moieties. The molecular electrostatic potential (MEP) surface of the complex has been computed to rationalize the interaction from an electrostatic point of view.

Graphical abstract: Formation of a water-mediated assembly of two neutral copper(ii) Schiff base fragments with a Cu2(NCS)4 moiety: exploration of non-covalent C–H⋯π(bimetallo ring) interactions

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Publication details

The article was received on 12 Aug 2017, accepted on 14 Feb 2018 and first published on 15 Feb 2018


Article type: Paper
DOI: 10.1039/C7CE01473B
Citation: CrystEngComm, 2018,20, 1679-1689
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    Formation of a water-mediated assembly of two neutral copper(II) Schiff base fragments with a Cu2(NCS)4 moiety: exploration of non-covalent C–H⋯π(bimetallo ring) interactions

    S. Roy, M. G. B. Drew, A. Bauzá, A. Frontera and S. Chattopadhyay, CrystEngComm, 2018, 20, 1679
    DOI: 10.1039/C7CE01473B

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