Benzenium Ion
- The spatial magnetic properties, through-space NMR shieldings (TSNMRSs), of the benzenium cation (C6H7+) 1 and of +/- I/M-substituted analogues C6H6X+ 3-8 [X = -Me, -CF3, -NH2, -NO2, -NO, -SiH3] have been calculated using the gauge-independent atomic orbital perturbation method employing the nucleus-independent chemical shift concept, and iso-chemical-shielding surfaces of various sizes and directions have been observed. The TSNMRS values were employed to compare the spatial magnetic properties (TSNMRS) of benzene and the benzenium ion 1 and then further compared with analogues 3-8, to answer the question whether the electronic structures of 1 and 3-8 are still similar to those of aromatic species or somewhat similar to the antiaromatic cyclopentadienyl cation 2, supported by structural data and delta(C-13)/ppm values.
| Author details: | Erich KleinpeterORCiDGND, Andreas KochORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1021/acs.jpca.9b03121 |
| ISSN: | 1089-5639 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/31050429 |
| Title of parent work (English): | The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory |
| Subtitle (English): | aromatic as the pi-complex or antiaromatic as the sigma-complex being somewhat similar to the cyclopentadienyl cation |
| Publisher: | American Chemical Society |
| Place of publishing: | Washington |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2019/05/03 |
| Publication year: | 2019 |
| Release date: | 2021/02/04 |
| Volume: | 123 |
| Issue: | 20 |
| Number of pages: | 9 |
| First page: | 4443 |
| Last Page: | 4451 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
