ISSN:
0040-5744
Keywords:
Key words: DVB theory
;
Active site
;
Hemocyanine
;
Charge density
;
Spin density
;
Excitation gap
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113854
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