Selective π-facial binding of metal cations to triindenotriphenylene as a possible catalytic route to C60 precursors: a MNDO, PM3 and ab initio SCF-MO study
Abstract
MNDO and PM3 SCF-MO calculations predict that in common with Li+, larger ions such as Tl+, Pb+ or NH4+ are predicted to preferentially bind to the convex surface of 1 and hence are unlikely to encapsulate in any dimerisation reaction. The calculated molecular electrostatic potential of 1 also reveals the convex face to be the better electron donor. Concave binding is predicted at the MNDO level for Na+ and K+ and the PM3 level for Ga+, but these results may be influenced by errors for these metals resulting in excessive stabilisation to π-faces. Ab initio calculations at the MP2/ECP-LAN1LDZ level predict that Ga+ has the highest binding energy of all these metals to benzene, and may constitute the best candidate for synthetic efforts.
Please wait while we load your content...
