TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Fettke, Anja
T1  - Quantification of the (anti)aromaticity of fulvenes subject to ring size
N2  - Tria-, penta-, hepta- and nonafulvenes (1-4) have been studied theoretically at the MP2 ab initio level of theory. For the global minimum structures, the occupation of the bonding ;C=C orbital of the exocyclic C=C double bond, obtained by NBO analysis, quantitatively proves ;-electron delocalization which can reveal partial 2-, 6- and 10-;-electron aromaticity, and 4-, 8- and 12-;-electron antiaromaticity of the ring moieties. Beside the corresponding occupation number, this conjugation was quantified by the length of the exocyclic C=C double bond whilst the (anti)aromaticity of the ring moieties of 1-4 was visualized and quantified by through space NMR shielding surfaces (TSNMRS).
Y1  - 2008
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/12046
UR  - http://www.sciencedirect.com/science/article/pii/S0040403908003766
SN  - 0040-4039
ER  -