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Semiempirical computation of homolytic O-H bond dissociation energies of alcohols: comparison of the AM1 and PM3 methods

โœ Scribed by Kenneth J. Tupper; Joseph J. Gajewski; Richard W. Counts


Book ID
113257168
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
500 KB
Volume
236
Category
Article
ISSN
0166-1280

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A comparison of conformational energies
โœ Klaus Gundertofte; Jonas Palm; Ingrid Pettersson; Anders Stamvik ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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