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DFT/B3LYP study of the substituent effects on the reaction enthalpies of the antioxidant mechanisms of Indole-3-Carbinol derivatives in the gas-phase and water

✍ Scribed by Meysam Najafi; Mohammad Najafi; Houshang Najafi


Book ID
119221118
Publisher
Elsevier
Year
2012
Tongue
English
Weight
398 KB
Volume
999
Category
Article
ISSN
2210-271X

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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