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Journal of Computational Chemistry

Volumn 33, Issue 16, 2012, Pages 1407-1415

The role of macrocyclic ligands in the peroxo/superoxo nature of Ni-O 2 biomimetic complexes

(3) Zapata Rivera, Jhon a Caballol, Rosa a Calzado, Carmen J b

a UNIVERSITAT ROVIRA I VIRGILI (Spain)

b UNIVERSITY OF SEVILLE (Spain)

Author keywords

DDCI calculations; Superoxo peroxo nature; Valencebond

Indexed keywords

BIOMIMETICS; CHARGE TRANSFER; ELECTRONIC STRUCTURE; GROUND STATE; LIGANDS; MOLECULES;

BIOMIMETIC COMPLEX; COORDINATION MODES; DDCI CALCULATIONS; DIFFERENCE-DEDICATED CONFIGURATION INTERACTIONS; GROUND STATE ELECTRONIC STRUCTURE; MACRO-CYCLIC LIGANDS; SUPEROXO/PEROXO NATURE; VALENCE BONDS;

NICKEL COMPOUNDS;

BIOMIMETIC MATERIAL; COORDINATION COMPOUND; HETEROCYCLIC COMPOUND; LIGAND; NICKEL; SUPEROXIDE;

CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; OXIDATION REDUCTION REACTION;

BIOMIMETIC MATERIALS; COORDINATION COMPLEXES; ELECTRONS; HETEROCYCLIC COMPOUNDS; LIGANDS; MOLECULAR STRUCTURE; NICKEL; OXIDATION-REDUCTION; SUPEROXIDES;

EID: 84861571554 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.22965 Document Type: Article

Times cited : (14)

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