Study of gas-phase O–H bond dissociation enthalpies and ionization potentials of substituted phenols – Applicability of ab initio and DFT/B3LYP methods

DFT/B3LYP study of the substituent effec

DFT/B3LYP study of the substituent effects on OH bond dissociation enthalpies of chroman derivatives in the gas phase and solvent environment

✍ Meysam Najafi; Elyas Nazarparvar; Kaveh Haghighi Mood; Mansour Zahedi; Erik Klei 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 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