Ab Initio Calculations and Mass Spectrometric Determination of the Gas-Phase Proton Affinities of 4,4‘-Disubstituted 2,2‘-Bipyridines
✍ Scribed by Oresmaa, Larisa; Haukka, Matti; Vainiotalo, Pirjo; Pakkanen, Tapani A.
- Book ID
- 127110754
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 76 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0022-3263
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The energies of protonation and Na' cationization of glycine (GLY) and its (GLY -H + Na) salt in the gas phase were calculated using ab initio calculations. The proton affinity of GLY, valued at the MP2/6-31G\*//3-21G level, is 937 kJ mol-'. The amino function is confirmed to be the most favourable
Ab initio techniques inclusive of electron correlation (MP2) are used to study the gas-phase dimerization of water tetramers (T) into octamers (0), which is relevant to a model for the specific heat of liquid water. The T species has one basic structure, whereas three different conformations for the