An Application of Molecular Mechanics Calculations on Epoxidation Reaction of Zerumbol

P. S. Kalsi* and B. R. Chhabra

Chemistry Department, Punjab Agricultural University, Ludhiana India.

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ABSTRACT:

The molecular mechanics calculations have revealed that zerumbol (1) may exist in four energy minimum conformation in solution. This information together with spectroscopic data has been used to determine the structure and stereochemistry of the epoxides obtained by the reactions of zerumbol with TBHP/VO (acac)2.

KEYWORDS:

Molecular; Calculations; Epoxidation