The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation
The 1H and natural-abundance 13C-NMR spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°C. Coalescence is observed in the 1H-NMR spectra of (1) at about -80°C, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). The free...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR
1995-03-01
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| Series: | Iranian Journal of Chemistry & Chemical Engineering |
| Subjects: | |
| Online Access: | http://www.ijcce.ac.ir/article_10168_3a68fed9b8f8a64ed3c37272e215397a.pdf |
| Summary: | The 1H and natural-abundance 13C-NMR spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°C. Coalescence is observed in the 1H-NMR spectra of (1) at about -80°C, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). The free energy of activation (DG¹) for this process is 9.2±0.2 kcal/mol. The 13C-NMR spectra of (1) is temperature independent. |
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| ISSN: | 1021-9986 1021-9986 |