Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone
نویسنده
چکیده مقاله:
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.
منابع مشابه
iterative force-field calculation and molecular dynamics of cyclooctanone
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 consisten...
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عنوان ژورنال
دوره 7 شماره 1
صفحات 33- 46
تاریخ انتشار 1988-06-01
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