Bent Allenes or Di-1,3-betaines-An Answer Given on the Magnetic Criterion
- The spatial magnetic properties, through-space NMR shieldings (TSNMRS), of bent allene 1, the corresponding C-extended 1,3-butadiene derivative 2, and a number of related compounds 3 -20 have been calculated using the gauge-independent atomic orbital perturbation method, employing the nucleus-independent chemical shift concept and visualized as isochemical shielding surfaces of various sizes and directions. Prior to that, both structures and C-13 chemical shifts were calculated and compared with available experimental bond lengths and delta(C-13)/ppm values (also, as a quality criterion for the computed structures). Bond lengths, the delta(C-13)/ppm, and the TSNMRS values are employed to qualify and quantify the electronic structure of the studied compounds in terms of dative or classical electron-sharing bonds.
| Author details: | Erich KleinpeterORCiDGND, Andreas KochORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1021/acs.jpca.0c01392 |
| ISSN: | 1089-5639 |
| ISSN: | 1520-5215 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/32223167 |
| Title of parent work (English): | The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory |
| Publisher: | American Chemical Society |
| Place of publishing: | Washington |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2020/04/23 |
| Publication year: | 2020 |
| Release date: | 2023/01/12 |
| Volume: | 124 |
| Issue: | 16 |
| Number of pages: | 11 |
| First page: | 3180 |
| Last Page: | 3190 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
