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

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.