DFT/B3LYP study of the substituent effect on the reaction enthalpies of the individual steps of single electron transfer-proton transfer and sequential proton loss electron transfer mechanisms of chroman derivatives antioxidant action

Computational and Theoretical Chemistry

Volumn 969, Issue 1-3, 2011, Pages 1-12

  Najafi, Meysam ^a   Mood, Kaveh Haghighi ^a   Zahedi, Mansour ^a   Klein, Erik ^b  

^a SHAHID BEHESHTI UNIVERSITY   (Iran)

^b SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

Author keywords

Antioxidant; DFT; SET PT mechanism; SPLET mechanism; Substituent effect; Tocopherol

Indexed keywords

EID: 84962383320     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.05.006     Document Type: Article

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