Ammonium Ion Complexes of Tetraethyl Resorcarene: An Ab Initio Study
✍ Scribed by MÄKINEN, MARKO; JALKANEN, JUKKA-PEKKA; VAINIOTALO, PIRJO
- Book ID
- 121509318
- Publisher
- Taylor and Francis Group
- Year
- 2005
- Tongue
- English
- Weight
- 303 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1061-0278
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Both the abstraction and substitution mechanisms for the reaction of NHf with H-and the abstraction mechanisms for the reaction with LiH in the gas phase have been investigated by theoretical methods. LiH results to be a better reagent and reactions with and without scrambling are competitive in acc
Complexes of benzene with ammonium cations (Me,H(4\_ n)N + for n = 0-4) were studied using ab i nitio calculations with electron correlation included. The most stable structures and binding energies of the complexes are reported. The calculated binding energies are in good agreement with experiment.
## Abstract An __ab initio__ self‐consistent computation has been performed on the permanganate ion (MnO) in a large basis set of contracted gaussian functions. The ground state description as well as those of the first two excited states are discussed and compared with those obtained experimentall