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Titolo:
MM2 FORCE-FIELD PARAMETERIZATION, MODELING AND STRUCTURE PREDICTION OF SALEN-TYPE MONOMERIC AND HYDROGEN-BONDED DIMERIC MANGANESE COMPLEXES
Autore:
BEAGLEY B; EDGE NC; JAIBOON N; JAMES JJ; MCAULIFFE CA; THORP MS; WATKINSON M; WHITING A; WRIGHT DC;
Indirizzi:
UMIST,DEPT CHEM,FARADAY BLDG,POB 88 MANCHESTER M60 1QD LANCS ENGLAND UMIST,DEPT CHEM MANCHESTER M60 1QD LANCS ENGLAND
Titolo Testata:
Tetrahedron
fascicolo: 30, volume: 52, anno: 1996,
pagine: 10193 - 10204
SICI:
0040-4020(1996)52:30<10193:MFPMAS>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
PHOTOSYNTHETIC OXYGEN EVOLUTION; EVOLVING COMPLEX; (SALEN)MANGANESE(III) COMPLEX; CONFORMATIONAL SPACE; ASYMMETRIC OXIDATION; MOLECULAR MECHANICS; PHOTOSYSTEM-II; CATALYST; SYSTEM; WATER;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
48
Recensione:
Indirizzi per estratti:
Citazione:
B. Beagley et al., "MM2 FORCE-FIELD PARAMETERIZATION, MODELING AND STRUCTURE PREDICTION OF SALEN-TYPE MONOMERIC AND HYDROGEN-BONDED DIMERIC MANGANESE COMPLEXES", Tetrahedron, 52(30), 1996, pp. 10193-10204

Abstract

An X-ray crystallographic study on the product of the coupling reaction of 2 and 3, revealed suprisingly that the product was cis-dialdehyde 5, rather than trans-dialdehyde 4. Dialdehyde 5 was employed in the synthesis of a new bis-manganese water-splitting complex, originally formulated as the hydrated derivative of 1. However, the structure of the manganese complex derived from 5 should be revised to the hydrated complex of 7. A molecular mechanics force field was developed and employed to model both the originally proposed bis-manganese complex 1 andthe revised structure 7. Related manganese complexes were also modelled with reasonable accuracy compared to their X-ray crystal structures. Copyright (C) 1996 Elsevier Science Ltd

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/07/20 alle ore 04:08:08