TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - Visualization of homoaromaticity in cations, neutral molecules and anions by spatial magnetic properties (through space NMR shieldings) - an 1H/13C NMR chemical shift study
N2  - 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.
Y1  - 2009
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/30852
UR  - http://www.sciencedirect.com/science/journal/00404020
SN  - 0040-4020
ER  -