Anisotropy Effect of Three-Membered Rings in H-1 NMR Spectra: Quantification by TSNMRS and Assignment of the Stereochemistry
- The spatial magnetic properties (through Space NAIR shieldings, TSNMRSs) of cyclopropane; of the heteroanalogous oxirane, thiirane, and aziridine; and of various substituted dis-, and tris-cyclic analogues have been computed by the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs) of various size and direction. The TSNMRS values, thus obtained, can be employed to visualize the anisotropy (ring current) effect of I the cyclopropane ring moiety. This approach has been employed to qualify and quantify substituent influences and contributions of appropriate ring heteroatoms O, NH, and S on the anisotropy (ring current) effect of three-mernbered ring moieties, and to assign the stereochemistry of mono-, bis-, and tris cyclic structures containing cyclopropane as a structural element. Characteristic examples are included.
Verfasserangaben: | Erich KleinpeterORCiDGND, Stefanie Kriiger, Andreas KochORCiDGND |
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DOI: | https://doi.org/10.1021/acs.jpca.5b03078 |
ISSN: | 1089-5639 |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/25860405 |
Titel des übergeordneten Werks (Englisch): | The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory |
Verlag: | American Chemical Society |
Verlagsort: | Washington |
Publikationstyp: | Wissenschaftlicher Artikel |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2015 |
Erscheinungsjahr: | 2015 |
Datum der Freischaltung: | 27.03.2017 |
Band: | 119 |
Ausgabe: | 18 |
Seitenanzahl: | 9 |
Erste Seite: | 4268 |
Letzte Seite: | 4276 |
Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer Review: | Referiert |