Anab initiostudy of the keto-enol tautomerism
β Scribed by Wolf Eckart Noack
- Publisher
- Springer
- Year
- 1979
- Tongue
- English
- Weight
- 955 KB
- Volume
- 53
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio calculations at the MP4(SDTQ) level of theory using effective core potentials for Se and Te and all-electron wavefunctions for the other atoms, with inclusion of zero-point energies, predict that the keto tautomers of thioformamide, selenoformamide and telluroformamide are lO-I3 kcal/mol l
## Abstract Acetylthioacetamides exist as different keto and enol isomers in chloroform solutions. The keto form with intramolecular hydrogen bonding between the NH and the carbonyl group is the dominant keto isomer. On the other hand the enol forms with intramolecular hydrogen bonding between the
In a previous publication (1997. P. Jensen, J. Mol. Spectrosc. 181, 207-214), rotation-vibration energy levels for the electronic ground state X3B1 of the amidogen ion, NH2+, were predicted using the MORBID Hamiltonian and computer program with an ab initio potential energy surface. In the present p