Possible coordination modes of copper(II) atom in model silsesquioxanes complexes at various pH conditions: DFT study

Abstract

The functionalized cage-like silsesquioxanes (POSSs) have enticed scientific community's continuous interest. In this work, we try to supplement empirical expertises and answer questions concerning the coordination modes of copper(II) cation in the POSS-1 ligand neighborhood through the DFT calculations. It is postulated that ethanol solvent molecules take an active part in the coordination to the metallic center in the acidic environment. At the alkaline solution, the square planar shape of two POSS-1 ligands surrounded the copper(II) cation, including two oxygen and two nitrogen atoms in the first coordination sphere of copper, is recommended.