Visualization of homoaromaticity in cations, neutral molecules and anions by spatial magnetic properties (through space NMR shieldings) - an 1H/13C NMR chemical shift study
- Prototypes for homoaromaticity in cations, neutral molecules, and anions are theoretically studied at the MP2 level of theory. For the global minimum structures on the potential energy surface both 1H/13C chemical shifts and spatial magnetic properties as through space NMR shieldings (TSNMRS) were calculated by the GIAO perturbation method. The TSNMRS are visualized as iso-chemical-shielding surfaces (ICSS) of different sign and size. Coincident experimental and computed 1H/13C chemical shifts afforded the possibility to decide from the TSNMRSs at hand on both the existence and the size of homoaromaticity in the molecules studied.
Author details: | Erich KleinpeterORCiDGND, Andreas KochORCiDGND |
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URL: | http://www.sciencedirect.com/science/journal/00404020 |
DOI: | https://doi.org/10.1016/j.tet.2009.04.063 |
ISSN: | 0040-4020 |
Publication type: | Article |
Language: | English |
Year of first publication: | 2009 |
Publication year: | 2009 |
Release date: | 2017/03/25 |
Source: | Tetrahedron. - ISSN 0040-4020. - 65 (2009), 27, S. 5350 - 5360 |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer review: | Referiert |