𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Conformational analysis and study of anomeric effect on 2-alkoxytetrahydropyrans by molecular mechanics (MM2) and theoretical 3JHH calculation

✍ Scribed by Pilar Florido Navio; José Molina Molina

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
845 KB
Volume
222
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular mechanics (MM2) and conformati
Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect
✍ Berta Fernández; Miguel A. Ríos; Luís Carballeira 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 824 KB

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

A comparison of conformational energies
A comparison of conformational energies calculated by molecular mechanics (MM2(85), Sybyl 5.1, Sybyl 5.21, and ChemX) and semiempirical (AM1 and PM3) methods
✍ Klaus Gundertofte; Jonas Palm; Ingrid Pettersson; Anders Stamvik 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 778 KB

Conformational energies of different conformers have been calculated for a series of molecules using various molecular mechanics and semiempirical methods. The quality of the force fields has also been tested by calculating barriers to rotation about carbon-carbon bonds. The molecular mechanics forc