Diagrammatic valence bond studies on hemocyanin

Abstract

The Diagrammatic Valence Bond studies on the active sites of hemocyanin, consisting of two Cu(I) ions and an oxygen molecule, are performed to find out the stable geometrical pattern and electronic structure. Different parameters used in this theoretical approach are taken from existing literature on high T_c superconductors. Attempts have been made to find out the differences in electronic structure of [Cu₂O₂]⁺² and [Cu₂O₂N₄]⁺² as it is observed that coordination of nitrogen ligand do affect electronic structure i.e. spin excitation gaps and charge and spin density distribution. A comparison of our results with earlier theoretical results are also presented.