Quantum chemical modelling of the C-H cleavage mechanism in oxidation of ethylbenzene and its derivates by ethylbenzene dehydrogenase

Journal of Molecular Catalysis A: Chemical

Volumn 286, Issue 1-2, 2008, Pages 128-136

  Szaleniec, Maciej ^a   Witko, Malgorzata ^a   Heider, Johann ^b  

^a INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

^b DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

DFT; Ethylbenzene dehydrogenase; Quantitative structure activity relationship (QSAR)

Indexed keywords

AROMATIC COMPOUNDS; CHEMICAL BONDS; ENZYME ACTIVITY; OXIDATION; QUANTUM CHEMISTRY; REACTION RATES;

ETHYLBENZENE DEHYDROGENASE; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP (QSAR); STEREOSPECIFIC OXIDATION;

CATALYST ACTIVITY;

EID: 43049179967     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2008.02.016     Document Type: Article

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