Quantitative study and visualization of spherical 2(N + 1)2 homoaromaticity by through space NMR shieldings (TSNMRS)
- The through space NMR shielding (TSNMRS) values of adamantane, the 2(N + 1)2 spherical (4c, 2e) homoaromatic compounds 1,3-dehydro-5,7-adamantandiyl dication (C10H122+) and 1,3-dehydro-5,7-cubandiyl dication (C8H42+), and the (6c, 8e) homoaromatic compound 2,2;,4,4;,6,6;,8,8;,10,10;-dehydroadamantane tetracation (C10H44+) have been ab initio calculated, employing the NICS concept, and visualized as iso-chemical shielding surfaces (ICSSs). TSNMRS values can be successfully employed to study both the endohedral and exohedral aromaticity/ antiaromaticity of the compounds studied.
| Author details: | Erich KleinpeterORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1016/j.theochem.2007.11.029 |
| Further contributing person(s): | Andreas Koch |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2008 |
| Publication year: | 2008 |
| Release date: | 2017/03/24 |
| Source: | Journal of Molecular Structure: THEOCHEM. - 851 (2008), S. 313 - 318 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
