STABILITY OF CENTROHEXAINDANE

After many efforts, centrohexaindane 1 was synthesized some years ago [1,2]. This molecule is stable with a different behavior with respect to its central fragment centrohexaquinacene 2 that is not yet known as an isolated substance [3,4]. The theoretical description of 1 is a pe rfect T-d structure. A theoretical description of its possible elusive precursors 2 and centrohexaquinane 3 [3,4] is also presented. In orde r to investigate the stability of centrohexaindane, a thermodynamic an alysis is carried out on the hypothetical isodesmic reactions to go fr om 2 or 3 to 1. Finally, it is found that aromaticity plays an importa nt role in the stability of centrohexaindane. (C) 1998 Elsevier Scienc e B.V.