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 ca...
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| Format: | Article |
| Language: | English |
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Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
1988-06-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
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| Online Access: | http://www.ijcce.ac.ir/article_12274_a90311ebf87a76408ac76632b4429dc2.pdf |
| Summary: | 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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| ISSN: | 1021-9986 1021-9986 |