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Volumn 11, Issue 9, 2005, Pages 2825-2835

Multistate reactivity in styrene epoxidation by compound I of cytochrome P450: Mechanisms of products and side products formation

Author keywords

Aldehydes; Density functional calculations; Enzyme catalysis; Enzyme models; Epoxidation; Suicidal complexes

Indexed keywords

ALDEHYDES; CATALYSIS; CHEMICAL BONDS; COMPLEXATION; ENZYME KINETICS; HYDROXYLATION; OXIDATION; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; STEREOCHEMISTRY;

EID: 18444406884     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200401044     Document Type: Article
Times cited : (109)

References (71)
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    • note
    • As discussed already (ref. [35]), this crossover is an artifact of the monodeterminant nature of DFT. In a multiconfigurational treatment such a crossing would have been slightly avoided. In any event, we cannot obtain an accurate value for the height of the minimal energy crossing point. In the case of Figure 7, the crossing point should be less than half of the gaps between the respective states (assuming the potential energy curves can be approximated by parabolas, the height of the crossing point will be 1/4 of the gap).
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.