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Molecular mechanics of peroxides. II. Cyclic compounds

✍ Scribed by L. Carballeira; R. A. Mosquera; M. A. Rios

Publisher: John Wiley and Sons
Year: 1989
Tongue: English
Weight: 666 KB
Volume: 10
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540100708

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✦ Synopsis

The conformat ions of various cyclic peroxides have been determined using a molecular mechanics force field developed by the authors and previously applied to linear peroxides. Comparison of the results with those of experimental and ab initio studies shows that this force field may be employed without correction for cyclic compounds. ' M M ~ results for the pseudoaxial and pseudoequatorial conformers of 11. Conformer A has a relative energy of dReference 4. eReference 11. kJ. mol-' with respect to the most stable conformer. 0.42 kJ.mo1-'.

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