✦ LIBER ✦
Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect
✍ Scribed by Berta Fernández; Miguel A. Ríos; Luís Carballeira
- Publisher
- John Wiley and Sons
- Year
- 1991
- Tongue
- English
- Weight
- 824 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
A molecular mechanics force field was developed for systems bearing the N -C -0 unit on the basis of 6-31G* and 4-21G %b initio" calculations with full optimization of the geometry and experimental heats of formation. The parameters used, which implicitly included the anomeric effect, provided good geometric and energetic results, both for the compounds on which the parametrization was based and for others on which the validity of the predictions was checked.