𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Empirical force field calculations on sandalwood odor molecules

✍ Scribed by Anton Beyer; Peter Wolschann; Armin Becker; Gerhard Buchbauer; Karin Mraz

Publisher
Elsevier Science
Year
1987
Tongue
French
Weight
237 KB
Volume
22
Category
Article
ISSN
0223-5234

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Investigations of the Molecular Surface
Investigations of the Molecular Surface of a Few Sandalwood-Odor Molecules and Related Structures: Conformational calculations on sandalwood odorants. VI
✍ Gerhard Buchbauer; Karin Leonhardsberger; Susanne Winiwarter; Peter Wolschann πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 German βš– 727 KB

## Abstract The calculated molecular surfaces for some Sandalwood‐odor molecules and structurally similar inactive compounds were compared with the calculated mean surface obtained from five Sandalwood odorants included in the set, and their individual agreement and deviations were estimated. Espec

Empirical force field andab initio calcu
Empirical force field andab initio calculations on allyl cations
✍ Reindl, Bernd; Clark, Timothy; Schleyer, Paul v. R. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 784 KB

Allyl cation geometries optimized using an extended version of MMP2, newly parameterized for localized and delocalized classical cations, compare favorably Ε½ . with those obtained at the MP2 full r6-31G\* level. Hence, the force field should provide good starting structures for ab initio calculation

Empirical force-field andab initio calcu
Empirical force-field andab initio calculations on delocalized open chain cations
✍ Reindl, Bernd; Clark, Timothy; Schleyer, Paul von R. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 592 KB

Force-field calculations are reported for large delocalized cations. The results for the geometries, heats of formation, and -electron densities agree well with Ε½ . MP2 full r6-31G\* ab initio calculations. Both methods give similar results for the distortion of the carbon skeletons of unsubstituted