DFT/B3LYP study of the substituent effec
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Meysam Najafi; Elyas Nazarparvar; Kaveh Haghighi Mood; Mansour Zahedi; Erik Klei
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Article
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2011
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Elsevier
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English
β 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