Molecular and electronic structure analysis of some novel copper and zinc complexes of hypervalent carbon based ligand: DFT studies

• New classes of hypervalent carbon based materials have been predicted.
• The binding fashion of [CB6]2− ligand with central metal ion is found to be unique.
• Proposed molecules have significant amount of Chemical hardness.
• The IR and NMR spectral data have been computed for majority of predicted compounds.

Some novel transition metal complexes have been predicted from the reaction of copper and zinc with hypervalent carbon based ligand ([B6C]2−). The DFT calculations suggest that the proposed molecules 1–8 have more negative heat of reaction and greater stabilization of HOMO. In these molecules, the binding fashion of [B6C]2− ligand with central metal ion is found to be unique owing to the chemical hardness of utilized transition metal ions which are prefer to bind with boron. And this unique binding feature of [B6C]2− provides a new way for predicting one dimensional molecules. In all the Cu2+ complexes, the central metal ion adopts into the tetrahedron environment which is not rather usual. The IR and NMR spectral data have also been computed for majority of predicted compounds. All these observations are further supported by some detailed electronic structure analysis such as NBO, WBI and MO calculations.

The unique binding fashion of [CB6]2− with the Cu(II) and Zn(II) ions enabled us to predict some novel materials by DFT calculations. These materials can be extended one dimensionally up to the desirable length. The chemical hardness of central metal ion in these materials determines the binding feature of [CB6]2−.Figure optionsDownload as PowerPoint slide