Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria

Journal of Biological Inorganic Chemistry

Volumn 12, Issue 8, 2007, Pages 1221-1234

  Lewin, John L ^a   Heppner, David E ^a   Cramer, Christopher J ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

Computational chemistry; Density functional theory; Dioxygen; Model compound; Molecular modeling

Indexed keywords

1,4,7 TRIISOPROPYL 1,4,7 TRIAZACYCLONONANE; 3,3' DIAMINODIPROPYLAMINE; AMINE; BIS[2 (2 PYRIDIN 2 YL)ETHYL]METHYLAMINE; BIS[2 (4 METHOXY 2 PYRIDIN 2 YL)ETHYL]METHYLAMINE; BIS[2 (4 N,N DIMETHYLAMINO 2 PYRIDIN 2 YL)ETHYL]METHYLAMINE; COPPER; LIGAND; N [2 (PYRIDIN 2 YL)ETHYL] N,N,N' TRIMETHYLPROPANE 1,3 DIAMINE; N,N,N',N',N' PENTAMETHYLDIPROPYLENETRIAMINE; OXYGEN; UNCLASSIFIED DRUG;

ACCURACY; ARTICLE; CHEMICAL INTERACTION; DEGRADATION; DENSITY FUNCTIONAL THEORY; ELECTRICITY; ENERGY; ENTROPY; EQUILIBRIUM CONSTANT; GEOMETRY; HYBRID; ISOMER; MOLECULAR MODEL; PARTICLE SIZE; PARTITION COEFFICIENT; PRIORITY JOURNAL; REPRODUCIBILITY; SOLVATION;

EID: 84962346015     PISSN: 09498257     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00775-007-0290-2     Document Type: Article

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