Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5226559 | Tetrahedron | 2009 | 11 Pages |
Abstract
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.
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Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Erich Kleinpeter, Andreas Koch,