Ab initio MP2/GIAO/NBO study of the delta-syn-axial effect in C-13 NMR spectroscopy
- The C-13 chemical shifts of 20 rigid bicyclic compounds have been calculated with ab initio HF and MP2 methods. The calculations showed very good reproducibility of the experimental values. The molecular orbital interactions in the rigid, nearly planar delta-syn-axial fragments in the isomeric groups of norbornane derivatives 1.x-4.x were studied in detail and were employed to explain the deshielding delta-syn-axial effect in C-13 NMR spectroscopy. (C) 2004 Elsevier B.V. All rights reserved
| Author details: | Andreas KochORCiDGND, Bozhana Mikhova, Erich KleinpeterORCiDGND |
|---|---|
| ISSN: | 0022-2860 |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2004 |
| Publication year: | 2004 |
| Release date: | 2017/03/24 |
| Source: | Journal of Molecular Structure. - ISSN 0022-2860. - 694 (2004), 1-3, S. 149 - 154 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
| Institution name at the time of the publication: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Organische Chemie und Strukturanalytik |
