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Titolo:
DIAGRAMMATIC VALENCE-BOND STUDIES ON HEMOCYANIN
Autore:
MANDAL PK; MANOHARAN PT; SINHA B; RAMASESHA S;
Indirizzi:
INDIAN INST TECHNOL,DEPT CHEM MADRAS 600036 TAMIL NADU INDIA INDIAN INST SCI,SOLID STATE & STRUCT CHEM UNIT BANGALORE 560012 KARNATAKA INDIA INDIAN INST SCI,JAWAHARLAL NEHRU CTR ADV SCI RES BANGALORE 560012 KARNATAKA INDIA
Titolo Testata:
Theoretica Chimica Acta
fascicolo: 1, volume: 93, anno: 1996,
pagine: 1 - 16
SICI:
0040-5744(1996)93:1<1:DVSOH>2.0.ZU;2-5
Fonte:
ISI
Lingua:
ENG
Soggetto:
ACTIVE-SITES; ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; HALF-MET; OXYHEMOCYANIN; COMPLEX; RELEVANCE; RESOLUTION; TYROSINASE; BINDING;
Keywords:
DVB THEORY; ACTIVE SITE; HEMOCYANINE; CHARGE DENSITY; SPIN DENSITY; EXCITATION GAP;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
41
Recensione:
Indirizzi per estratti:
Citazione:
P.K. Mandal et al., "DIAGRAMMATIC VALENCE-BOND STUDIES ON HEMOCYANIN", Theoretica Chimica Acta, 93(1), 1996, pp. 1-16

Abstract

The Diagrammatic Valence Bond studies on the active sites of hemocyanin, consisting of two Cu(I) ions and an oxygen molecule, are performedto 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 chargeand spin density distribution. A comparison of our results with earlier theoretical results are also presented.

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Documento generato il 28/11/20 alle ore 14:32:06