✦ LIBER ✦
An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods
✍ Scribed by Branko S. Jursic
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 146 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The activation barriers for computationally difficult radical abstraction reactions with small radicals were studied with Becke's 88 density functional theory Ž . DFT and G1 and G2 ab initio methods. Although many DFT methods produced negative activation barriers, Becke's 88 DFT methods generated activation barriers which are even closer to experimental values than are ones computed by the G2 ab initio Ž . method. Therefore, it was suggested that HFBr6-311G 2 d, 2 p should be the method of choice for the DFT study of hydrogen radical abstraction reactions with small radicals.