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...
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| Format: | Article |
| Language: | English |
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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 |
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| Online Access: | http://www.ijcce.ac.ir/article_10168_3a68fed9b8f8a64ed3c37272e215397a.pdf |
| _version_ | 1818643256577097728 |
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| author | Mehran Ghiaci Ahmad Reza Massah |
| author_facet | Mehran Ghiaci Ahmad Reza Massah |
| author_sort | Mehran Ghiaci |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-16T23:56:04Z |
| format | Article |
| id | doaj.art-c709df187b81435b9f17a2a7f00938b8 |
| institution | Directory Open Access Journal |
| issn | 1021-9986 1021-9986 |
| language | English |
| last_indexed | 2024-12-16T23:56:04Z |
| publishDate | 1995-03-01 |
| publisher | Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR |
| record_format | Article |
| series | Iranian Journal of Chemistry & Chemical Engineering |
| spelling | doaj.art-c709df187b81435b9f17a2a7f00938b82022-12-21T22:11:12ZengIranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECRIranian Journal of Chemistry & Chemical Engineering1021-99861021-99861995-03-01141495410168The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field CalculationMehran Ghiaci0Ahmad Reza Massah1Department of Chemistry, Isfahan University of Technology, Postcode 85156 Isfahan, I.R. IRANDepartment of Chemistry, Isfahan University of Technology, Postcode 85156 Isfahan, I.R. IRANThe 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.http://www.ijcce.ac.ir/article_10168_3a68fed9b8f8a64ed3c37272e215397a.pdfboat-chair conformationdynamic nmrring inversionpseudorotationeight membered ringscoalescence |
| spellingShingle | Mehran Ghiaci Ahmad Reza Massah The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation Iranian Journal of Chemistry & Chemical Engineering boat-chair conformation dynamic nmr ring inversion pseudorotation eight membered rings coalescence |
| title | The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation |
| title_full | The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation |
| title_fullStr | The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation |
| title_full_unstemmed | The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation |
| title_short | The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation |
| title_sort | conformations of 1 thiacyclooctan 3 one dynamic nuclear magnetic resonance and force field calculation |
| topic | boat-chair conformation dynamic nmr ring inversion pseudorotation eight membered rings coalescence |
| url | http://www.ijcce.ac.ir/article_10168_3a68fed9b8f8a64ed3c37272e215397a.pdf |
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