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Volumn 42, Issue 48, 2003, Pages 5961-5965

Mechanism of the Aliphatic Hydroxylation Mediated by a Bis(μ -oxo)dicopper(III) Complex

Author keywords

C H activation; Copper; Density functional calculations; Hydroxylations; Reaction mechanisms

Indexed keywords

BENZENE; CHEMICAL BONDS; COPPER COMPOUNDS; PROBABILITY DENSITY FUNCTION;

EID: 0347319211     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200352231     Document Type: Article
Times cited : (40)

References (44)
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    • note
    • s was performed using MORPHY.[14e]
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    • Wiley-VCH, Weinheim
    • -1 including solvent contributions). As the B3LYP functional quite generally overestimates the stability of high-spin states relative to low-spin states, the true triplet energies are most likely well above the singlet surface and play no role in the rate-limiting region of the reaction investigated here-see, for example, chapter 9 in W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2000. The reliability of B3LYP relative energies for closely related molecular systems has been substantiated recently: P. E. M. Siegbahn, J. Biol. Inorg. Chem. 2003, 8, 577-585.
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    • -1 including solvent contributions). As the B3LYP functional quite generally overestimates the stability of high-spin states relative to low-spin states, the true triplet energies are most likely well above the singlet surface and play no role in the rate-limiting region of the reaction investigated here-see, for example, chapter 9 in W. Koch, M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2000. The reliability of B3LYP relative energies for closely related molecular systems has been substantiated recently: P. E. M. Siegbahn, J. Biol. Inorg. Chem. 2003, 8, 577-585.
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    • Universität Karlsruhe
    • b) Turbomole 5.5, Universität Karlsruhe, 2003;
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.