𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effect of Substituents on the P−H Bond Dissociation Enthalpies of Phenylphosphines and Proton Affinities of Phenylphosphine Anions: A DFT Study

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

Book ID
125943697
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
76 KB
Volume
108
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

PCM study of the solvent and substituent
PCM study of the solvent and substituent effects on bond dissociation energies of the ONO Bond—A DFT study
✍ 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

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