Molecular orbital calculations of the extended Hiickel type have been used to study the conformations of glycyl and alanyl residues in ground and excited states. The ground-state surfaces show features similar to those obtained with the standard calculational methods in which the total energy is par
Conformational analysis. 48. A molecular mechanics (MMP2) approach to the conformational analysis of methyl-, dimethyl- and trimethylisochromanes
โ Scribed by Edward M. Olefirowicz; Ernest L. Eliel
- Publisher
- John Wiley and Sons
- Year
- 1989
- Tongue
- English
- Weight
- 472 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
โฆ Synopsis
Conformational equilibria of mono-, di-, and trimethylisochromanes substituted in the heterocyclic ring are calculated by the MMP2(85) force field program. The results are in generally good agreement with the experimental findings of Pihlaja et al. The accuracy of experimental studies based on vicinal coupling constants is examined.
๐ SIMILAR VOLUMES
## Abstract In twoโdimensional conformational analysis the current practice is to perform an energy minimization for all possible combinations of two dihedral angles in the molecule, in a fixed order, and apply a certain dihedral angle stepโsize. A newly developed method is presented in which the o