Probing the exohedral magnetic properties of C20 derivatives by through space NMR shieldings (TSNMRS)
- The through space NMR shieldings (TSNMRS) of dodecahedrane C20H20, of the isomeric hydrocarbons C20H12, of the ions C20H122+ and C20H122- of the fluxional fullerene C20 and of its dication C202+ have been ab initio calculated employing the NICS concept on basis of MP2/6-31G* geometries and visualized as iso-chemical-shielding/deshielding surfaces (ICSSs). TSNMRS values were employed to study the exohedral magnetic properties of the compounds studied. Hereby, the curved It-conjugation in the compounds studied could be quantified.
| Verfasserangaben: | Erich KleinpeterORCiDGND, Andreas KochORCiDGND |
|---|---|
| URL: | http://www.sciencedirect.com/science/journal/01661280 |
| DOI: | https://doi.org/10.1016/j.theochem.2009.09.018 |
| ISSN: | 0166-1280 |
| Publikationstyp: | Wissenschaftlicher Artikel |
| Sprache: | Englisch |
| Jahr der Erstveröffentlichung: | 2010 |
| Erscheinungsjahr: | 2010 |
| Datum der Freischaltung: | 25.03.2017 |
| Quelle: | Journal of molecular structure : THEOCHEM. - ISSN 0166-1280. - 939 (2010), 1-3, S. 1 - 8 |
| Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer Review: | Referiert |
