An ab initio study of the conformation and intramolecular proton transfer in the enol form of acetylacetone
✍ Scribed by Miguel A. Rios; Jesús Rodríguez
- Book ID
- 113257081
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 442 KB
- Volume
- 204
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The results of an ab initio post-Hartree᎐Fock study of the molecular structures, relative stabilities, and mechanisms of intermolecular proton transfer in isolated and monohydrated cytosine complexes are reported. The geometries of the local minima and transition states were optimized without symmet
Ab initio SCF molecular orbital calculations have been performed to ascertain the conformational preferences of protonated, neutral, and deprotonated amidine [HC(=NH)NHz], using the 3-21G split valence basis set. The states of eight stable species, eight transition states, and four higher-order sadd
The proton-transfer barriers along the intramolecular hydrogen bond in a series of substituted salicylaldehyde anils were calculated using the AM1 SCF semiempirical method. The reliability of this method for the calculation of proton-transfer barriers was analyzed by the comparison of AM1 barriers f