Conformational analysis of cis-3, 5-dioxa-bicyclo[5.4.0]undecane and its 4-substituted derivatives by DNMR, molecular modeling, and GIAO/DFT methods
2010 John Wiley & Sons, Ltd.
| Veröffentlicht in: | Magnetic resonance in chemistry : MRC. - 1985. - 48(2010), 9 vom: 25. Sept., Seite 712-7 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2010
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| Zugriff auf das übergeordnete Werk: | Magnetic resonance in chemistry : MRC |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Bridged Bicyclo Compounds, Heterocyclic Carbon Isotopes Protons |
| Zusammenfassung: | 2010 John Wiley & Sons, Ltd. Temperature-dependent (1)H and (13)C-NMR spectra of the title compounds are presented. Coalescence effects are discussed and assigned to dynamic process--the interconversion of bicyclic system. The free energies of activation covered the range 39-52 kJ/mol. The dioxepane ring adopts twist-chair (TC) conformation. GIAO/DFT calculation of isotropic shieldings for the set of low-energy conformations showed that only one conformer is present at 298 K in solution that matched well with experimental data |
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| Beschreibung: | Date Completed 20.01.2011 Date Revised 25.11.2016 published: Print Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.2657 |