Abstract
Allinger's force field MM2 is expanded to the calculation of the static and dynamic properties of 1-hetero spiro[2.5]octanes by additional parameters. This model is shown to reproduce satisfactorily trends in conformational energies of these compounds. A detailed map of the chair →- chair inversion process is constructed and the calculated rates are compared to experimental data. For the exploration of the interconversion paths, a new method including a quadratic procedure is used which makes it possible to avoid the pitfalls of the exhaustive point-by-point mapping technique and provides high accuracy in the search for saddle points. Finally, the conformational potential energy surface is analyzed in terms of the relationships which exist between the number of critical points of various orders.
Published Version
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