𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A QSPR Study of O—H bond Dissociation Energy in Phenols.

✍ Scribed by Ramon Bosque; Joaquim Sales

Publisher
John Wiley and Sons
Year
2003
Weight
55 KB
Volume
34
Category
Article
ISSN
0931-7597

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical study of the CH bond dissoc
Theoretical study of the CH bond dissociation energy of acetylene
✍ Charles W. Bauschlicher Jr.; Stephen R. Langhoff; Peter R. Taylor 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 612 KB

We present a theoretical study of the convergence of the C-H bond dissociation energy (Do) of acetylene with respect to both the one-and n-particle spaces. Our best estimate for Do of 130.1 f 1.0 kcal/mol is slightly below previous theoretical estimates, but substantially above the value determined

O-H Bond Dissociation Energies of Phenol
O-H Bond Dissociation Energies of Phenolic Compounds are Determined by Field/Inductive Effect or Resonance Effect?A DFT Study and Its Implication
✍ Zhang, Hong-Yu ;Sun, You-Min ;Chen, De-Zhan 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 289 KB 👁 2 views

The electronic effects on O-H bond dissociation energy (BDE) of phenolic compounds have been investigated by a density functional theory (DFT) calculation on 6-31G(d, p) basis set. For para substituted phenols, the stability of phenoxy radical (SPR), the stability of parent molecule (SPM) and the re