Density Functional Study on the Reaction Mechanism for the Reaction of Ni+ with Ethane
✍ Scribed by Dong-Ju Zhang; Cheng-Bu Liu; Yong-Jun Liu; Hai-Quan Hu
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 472 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0256-7660
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Density functional theory (DFT) has been used to define the energy profiles of the Nazarov reaction involving cyclic systems. The calculations were carried out at the B3LYP/6‐311G\*\* level of theory and the solvent (dichloromethane) contribution was estimated by using the recently deve
## Abstract The synthesis of novel __N__‐urethane‐protected γ‐methylamino‐β‐oxo esters and their use as precursors for the preparation of __N__‐methyltetramic acids is described. The presence of the bulky urethane protecting group on the nitrogen atom gives rise to rotational isomers detectable in
Geometrical parameters, vibrational frequencies, relative stabilities, and dissociation energies of the three stable Cl O isomers and the OClO and ClOO radicals 2 2 ## Ž . were investigated by density functional theory DFT . The present analysis shows that DFT using hybrid functionals is capable