𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical Study of the Substituent Effects on the S−H Bond Dissociation Energy and Ionization Energy of 3-Pyridinethiol: Prediction of Novel Antioxidant

✍ Scribed by Nam, Pham Cam; Nguyen, Minh Tho; Chandra, Asit K.


Book ID
121482827
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
121 KB
Volume
110
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


PCM study of the solvent and substituent
✍ Li Xiaohong; Zhang Xianzhou 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 116 KB

## Abstract A PCM continuum model, at the B3LYP, B3P86, and B3PW91 three‐parameter hybrid DFT methods with 6‐311G\*\* basis set, is used to study the bond dissociation energies (BDEs) of benzyl nitrites. Compared the computed results with the experimental values, it is noted that B3PW91 functional