Dative or coordinative carbon-boron bond in boron trapped N-heterocyclic carbenes (NHCs)?
- The spatial magnetic properties, through-space NMR shieldings (TSNMRS), of isolated as well as B-C bond length varied model compounds (BR3 trapped NHCs) have been calculated using the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept and the results visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. The TSNMRS values (actually the anisotropy effects measurable in H-1 NMR spectroscopy) are employed to qualify and quantify the present dative vs. coordinative bond character of the boron-carbon bond in the trapped NHCs. Results are confirmed by bond lengths and B-11/C-13 chemical shift variations in the BR3 trapped NHCs.
| Author details: | Erich KleinpeterORCiDGND, Andreas Koch |
|---|---|
| DOI: | https://doi.org/10.1016/j.tet.2020.131787 |
| ISSN: | 0040-4020 |
| ISSN: | 1464-5416 |
| Title of parent work (English): | Tetrahedron : the international journal for the rapid publication of full original research papers and critical reviews in organic chemistry |
| Subtitle (English): | an answer given on the magnetic criterion |
| Publisher: | Elsevier |
| Place of publishing: | Amsterdam |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2021/01/29 |
| Publication year: | 2021 |
| Release date: | 2023/03/24 |
| Tag: | Anisotropy effect; Dative vs. coordinative NHC -> BR3 bond; NHCs; NICS; Through-space NMR; shieldings (TSNMRS) |
| Volume: | 80 |
| Article number: | 131787 |
| Number of pages: | 8 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
