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Formation of a water mediated assembly of two neutral copper(II) Schiff base fragments with Cu2(NCS)4 moiety: Exploration of non-covalent C-H•••π(bimetallo ring) interactions

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. Thermo-gravimetric analysis has been performed to check the stability of the enclathrated water molecule. The theoretical study is devoted to analyze the stabilization of the H2O in the cavity generated by the formation of the supramolecular dimer of the copper(II) Schiff base moiety in the solid state. 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 energy (MEP) surface of the complex has been computed to rationalize the interaction from an electrostatic point of view.

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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, Accepted Manuscript
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    Formation of a water mediated assembly of two neutral copper(II) Schiff base fragments with Cu2(NCS)4 moiety: Exploration of non-covalent C-H•••π(bimetallo ring) interactions

    S. Roy, M. G. B. Drew, A. Bauza, A. Frontera and S. Chattopadhyay, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C7CE01473B

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