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Aromatization of Fulvene by Complexation with Lithium

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journal contribution
posted on 05.11.2010, 00:00 by W. P. Oziminski, T. M. Krygowski, P. W. Fowler, A. Soncini
At the B3LYP/6-311++G(d,p) level, approach of a lithium atom to a face of the fulvene molecule leads to formation of a complex with binding energy 41 kcal/mol and significant ion-pair character. The fulvene moiety gains a delocalized aromatic cyclic π system, documented by the geometry-based aromaticity index HOMA, and a strong diatropic ring current, visualized by ipsocentric calculation of the π current-density, which leads to an “aromatic” NICS value of −11 ppm.