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Molecular Mechanics (MM4) Calculations on Amides

โœ Scribed by Langley, Charles H.; Allinger, Norman L.

Book ID
127144033
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
147 KB
Volume
106
Category
Article
ISSN
1089-5639

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๐Ÿ“œ SIMILAR VOLUMES

Molecular mechanics (MM4) calculations o
Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes
โœ Charles H. Langley; Jenn-Huei Lii; Norman L. Allinger ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 335 KB

## Abstract Aliphatic aldehydes have been studied with the aid of the MM4 force field. The structures, moments of inertia, vibrational spectra, conformational energies, barriers to internal rotation, and dipole moments have been examined for six compounds (nine conformations). MM4 parameters have b

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โœ Takashi Yoshida; Kazuhisa Sakakibara; Masatoshi Asami; Kuo-Hsiang Chen; Jenn-Hue ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 247 KB

## Abstract The MM3 force field has been extended to deal with the lithium amide molecules that are widely used as efficient catalysts for stereoselective asymmetric synthesis. The MM3 force field parameters have been determined on the basis of the __ab initio__ MP2/6โ€31G\* and/or DFT (B3LYP/6โ€31G\

Molecular mechanics calculations (MM3) o
Molecular mechanics calculations (MM3) on sulfones
โœ Norman L. Allinger; Yi Fan ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 966 KB

## Abstract The structures of several sulfones, including dimethyl sulfone, methyl ethyl sulfone, methyl vinyl sulfone, and diphenyl sulfone, have been fit with the MM3 force field to existing experimental data from electron diffraction and microwave spectroscopy. The vibrational spectra have also