Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone

Document Type: Research Article

Author

Department of Chemistry, Isfahan University of Technology, Isfahan, I.R. IRAN

Abstract

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.

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