TY  - JOUR
A1  - Kleinpeter, Erich
T1  - Quantification of the (Anti)Aromaticity of Fulvalenes Subjected to -Electron Cross-Delocalization
N2  - Fulvalenes 3-12 were theoretically studied at the ab initio level of theory. For the global minima structures, the occupation of the bonding (pi)C=C orbital of the interring C=C double bond obtained by NBO analysis quantitatively proves pi-electron cross-delocalization resulting in, at least partially, 2- or 6pi-electron aromaticity and 8pi- electron antiaromaticity for appropriate moieties. The cross-conjugation was quantified by the corresponding occupation numbers and lengths of the interring C=C double bonds, while the aromaticity or antiaromaticity due to cross- delocalization of the pi-electrons was visualized and quantified by through-space NMR shielding surfaces.
Y1  - 2008
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/12295
UR  - http://pubs.acs.org/doi/full/10.1021/jo701520j
ER  -