iterative force-field calculation and molecular dynamics of cyclooctanone
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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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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 ...
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Journal title:
iranian journal of chemistry and chemical engineering (ijcce)Publisher: iranian institute of research and development in chemical industries (irdci)-acecr
ISSN 1021-9986
volume 7
issue 1 1988
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