Analysis of the topological features of the conformational potential energy surfaces of spiro [2.5] octanes by molecular mechanics calculations

@inproceedings{Iratabal1985AnalysisOT,
  title={Analysis of the topological features of the conformational potential energy surfaces of spiro [2.5] octanes by molecular mechanics calculations},
  author={Pierre Iratçabal and Daniel Liotard and M. F. Grenier-loustalot and Albert Lichanot},
  year={1985}
}
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… CONTINUE READING