𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

✍ Scribed by Meysam Najafi; Mansour Zahedi; Erik Klein


Book ID
116379986
Publisher
Elsevier
Year
2011
Tongue
English
Weight
777 KB
Volume
978
Category
Article
ISSN
2210-271X

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


DFT/B3LYP study of the substituent effec
✍ 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