Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone

Abstract

<em>Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ ¹H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the ¹H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of (I) give results consistent with the NMR findings.</em>