DFT/B3LYP study of the solvent effect on the reaction enthalpies of homolytic and heterolytic OH bond cleavage in mono-substituted chromans

Computational and Theoretical Chemistry

Volumn 978, Issue 1-3, 2011, Pages 16-28

  Najafi, Meysam ^a   Zahedi, Mansour ^a   Klein, Erik ^b  

^a SHAHID BEHESHTI UNIVERSITY   (Iran)

^b SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

Author keywords

Antioxidant; DFT; PCM; Solvent effect; Substituent effect; Tocopherol

Indexed keywords

EID: 84961978553     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.09.014     Document Type: Article

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