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Molecular mechanics of peroxides. I. Parametrization and conformational analysis of linear compounds

✍ Scribed by Luis Carballeira; Ricardo A. Mosquera; Miguel A. Ríos

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
722 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

A force field has been developed for use in MM2 calculations of geometric and energy data for linear peroxides R1--O-O-R2

and tested in some of them (R1, R2 = H, Me, Et, Pr', But). The field obtained yield results that agree considerably better with experimental and ab initio data than those afforded by the only set of' estimated parameters hitherto available.

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