Direct Assessment of Electron Delocalization Using NMR Chemical Shifts†
Stephan N. Steinmann
Institut des sciences et ingénierie chimiques Ecole Polytechnique Fédérale de Lausanne, EPFL SB ISIC LCMD, 1015 Lausanne (Switzerland), Fax: (+41) 21-693-9700
Search for more papers by this authorDaniel F. Jana
Institut des sciences et ingénierie chimiques Ecole Polytechnique Fédérale de Lausanne, EPFL SB ISIC LCMD, 1015 Lausanne (Switzerland), Fax: (+41) 21-693-9700
Search for more papers by this authorJudy I.-C. Wu
Department of Chemistry, University of Georgia (USA)
Search for more papers by this authorPaul von R. Schleyer Prof. Dr.
Department of Chemistry, University of Georgia (USA)
Search for more papers by this authorYirong Mo Prof. Dr.
Department of Chemistry, Western Michigan University (USA)
Search for more papers by this authorClémence Corminboeuf Prof. Dr.
Institut des sciences et ingénierie chimiques Ecole Polytechnique Fédérale de Lausanne, EPFL SB ISIC LCMD, 1015 Lausanne (Switzerland), Fax: (+41) 21-693-9700
Search for more papers by this authorStephan N. Steinmann
Institut des sciences et ingénierie chimiques Ecole Polytechnique Fédérale de Lausanne, EPFL SB ISIC LCMD, 1015 Lausanne (Switzerland), Fax: (+41) 21-693-9700
Search for more papers by this authorDaniel F. Jana
Institut des sciences et ingénierie chimiques Ecole Polytechnique Fédérale de Lausanne, EPFL SB ISIC LCMD, 1015 Lausanne (Switzerland), Fax: (+41) 21-693-9700
Search for more papers by this authorJudy I.-C. Wu
Department of Chemistry, University of Georgia (USA)
Search for more papers by this authorPaul von R. Schleyer Prof. Dr.
Department of Chemistry, University of Georgia (USA)
Search for more papers by this authorYirong Mo Prof. Dr.
Department of Chemistry, Western Michigan University (USA)
Search for more papers by this authorClémence Corminboeuf Prof. Dr.
Institut des sciences et ingénierie chimiques Ecole Polytechnique Fédérale de Lausanne, EPFL SB ISIC LCMD, 1015 Lausanne (Switzerland), Fax: (+41) 21-693-9700
Search for more papers by this authorThe Sandoz family foundation, the Swiss NSF Grant 200021_121577/1, and EPFL are acknowledged for financial support.
Graphical Abstract
Probe it: The new BLW-IGLO approach evaluates the magnetic responses of molecules in which conjugative interactions are “disabled” (see picture, red bonds). The NMR spectroscopy parameters of the localized structures provide ideal non-aromatic olefinic hydrogen δ(1H) references for the fully conjugated systems.
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