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

A water molecule is encapsulated in a dimeric assembly of a copper(II) Schiff base complex with a Cu-2(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 Cu-2(NCS)(4) moiety exists as a bimetallic eight-membered ring, which behaves as a p-system establishing C-H center dot center dot center dot pi 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.