Diagrammatic valence bond studies on hemocyanin

Mandal, Pravat Kumar and Manoharan, PT and Sinha, Bhabadyuti and Ramasesha, S (1996) Diagrammatic valence bond studies on hemocyanin. In: Theoretica Chimica Acta, 93 (1). 1-16 .

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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.

Item Type:	Journal Article
Publication:	Theoretica Chimica Acta
Publisher:	Springer verlag
Additional Information:	Copyright of this article belongs to Springer Verlag.
Keywords:	DVB theory;Active site;Hemocyanine;Charge density;Spin density;Excitation gap
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	07 May 2011 05:28
Last Modified:	07 May 2011 05:28
URI:	http://eprints.iisc.ac.in/id/eprint/37110

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