The 13 C chemical shift and the anisotropy effect of the carbene electron-deficient centre
- Both the C-13 chemical shift and the calculated anisotropy effect (spatial magnetic properties) of the electron-deficient centre of stable, crystalline, and structurally characterized carbenes have been employed to unequivocally characterize potential resonance contributors to the present mesomerism (carbene, ylide, betaine, and zwitter ion) and to determine quantitatively the electron deficiency of the corresponding carbene carbon atom. Prior to that, both structures and C-13 chemical shifts were calculated and compared with the experimental delta(C-13)/ppm values and geometry parameters (as a quality criterion for obtained structures).
| Author details: | Erich KleinpeterORCiDGND, Andreas KochORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1002/mrc.4979 |
| ISSN: | 0749-1581 |
| ISSN: | 1097-458X |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/31828861 |
| Title of parent work (English): | Magnetic resonance in chemistry |
| Subtitle (English): | simple means to characterize the electron distribution of carbenes |
| Publisher: | Wiley |
| Place of publishing: | Hoboken |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2019/12/11 |
| Publication year: | 2019 |
| Release date: | 2023/01/12 |
| Tag: | (TSNMRS); C-13 chemical shift; carbene electron deficiency; carbenes; nucleus-independent chemical shifts (NICS); through space NMR shieldings; zwitterions |
| Volume: | 58 |
| Issue: | 3 |
| Number of pages: | 13 |
| First page: | 280 |
| Last Page: | 292 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
| 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften | |
| Peer review: | Referiert |
