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A force field for allenes and for nonlinear acetylenes within the MM2 approximation

✍ Scribed by Norman L. Allinger; Ahammadunny Pathiaseril

Book ID
102877204
Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
527 KB
Volume
8
Category
Article
ISSN
0192-8651

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✦ Synopsis

Geometries and heats of formation for allenes may now be calculated with an extended version of MM2. The torsional barriers about bonds in an acetylenic unit are much more complicated than originally thought, if the unit is nonlinear. Ab initio calculations have been used to show just what these torsional barriers are, and the MM2 force field has been adapted to this information.

πŸ“œ SIMILAR VOLUMES

Combined application of pair potentials
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✍ Martin Badertscher; Stefano Musso; Martin Welti; ErnΓΆ Pretsch; Takuya Maruizumi; πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 959 KB

## Abstract Complexes of alkali and alkaline earth cations with organic compounds are modeled by describing ionligand interaction energies with pair potentials and intraligand as well as interligand energies with the MM2 potential. New pair potentials for the interaction of Li^+^, Na^+^, K^+^, Mg^2