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DFT/B3LYP Study of the Substituent Effects on the Reaction Enthalpies of the Antioxidant Mechanisms of Sesamol Derivatives in the Gas phase and water

✍ Scribed by Najafi, Meysam; Najafi, Mohammad; Najafi, Houshang


Book ID
120329853
Publisher
NRC Research Press
Year
2012
Tongue
French
Weight
280 KB
Volume
90
Category
Article
ISSN
0008-4042

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DFT/B3LYP study of the substituent effec
✍ Meysam Najafi; Elyas Nazarparvar; Kaveh Haghighi Mood; Mansour Zahedi; Erik Klei πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 585 KB

In this paper, the study of various ortho and meta-substituted chroman-6-ol derivatives is presented. The OAH bond dissociation enthalpies (BDE) related to hydrogen atom transfer (HAT) mechanism of the phenolic antioxidants action, for studied molecules were calculated using DFT/B3LYP method. Calcul