Basis Set and Correlation Effects on Transition State Geometries and Kinetic Isotope Effects
β Scribed by Glad, Sanne S.; Jensen, Frank
- Book ID
- 120492903
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 392 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
An extensive investigation of the basis-set effect on the predicted geometry of the redox pair [ R U ( N H ~) ~] ~+ / ~+ is presented. Basis sets where the core electrons have been replaced with a relativistic core potential as well as all-electron basis sets were tested. Best agreement with observa
## Abstract Kinetic isotope effects (KIEs) have been found to be the most powerful tool available to physical organic chemists for determining the mechanism of reactions and for estimating the structure of their transition states. Various types of KIEs including primaryβleaving groupβ, nucleophileβ