Ab initio study of the structure and tautomerism of internally hydrogen-bonded aromatic carbonyls: Salicylaldehyde and o-hydroxyacetophenone
✍ Scribed by Ana M. Graña; Miguel A. Ríos; Jesús Rodríguez
- Publisher
- Springer
- Year
- 1991
- Tongue
- English
- Weight
- 504 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1040-0400
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract The total dipole moments, molecular energies, and π‐electron densities for the linear and orthogonal pyrrole ⃛acetonitrile hydrogen‐bonded complexes were studied in the __ab initio__ valence bond framework using the minimal STO‐3G basis set. That the orthogonal conformation, although sl
The C=O bond length and fc=o,c=o, the corresponding harmonic stretching force constant, are calculated ab initio using the 4-31G basis set (augmented by polarization functions on the sulfur and chlorine) with full geometry optimization for the monosubstituted carbonyl compounds RCHO, where R = H, CH