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A molecular mechanics force field for conformational analysis of simple acyl chlorides, carboxylic acids and esters

✍ Scribed by J.J.C. Teixeira-Dias; R. Fausto


Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
945 KB
Volume
144
Category
Article
ISSN
0022-2860

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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