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MNDO calculations predict an activation enthalpy of approximately 13 kcal/mol for the concerted inversion process, and this value is inconsistent with the NMR behavior that shows no evidence of "freezing out" such a dynamic process. These calculations, however, do not take solvation of the exterior lithiums into account, and so the exterior lithiums were "removed," and the system was calculated under conditions that would roughly model solvent separation of the lithium cations. Accordingly, the approximate barrier for inversion was lowered to approximately 1 kcal/mol, suggesting that solvation of the exterior lithium cations can indeed greatly reduce the inversion barrier.

Tetrahedron 1967, 23, 4257. ; Allinger, N. L. J. Am. Chem. Soc. 1977, 99, 975. ; Hess, B. ; Schaad, L. J. Pure Appl. Chem. 1980, 52, 1399. ; Trinajstic, N. J. Am. Chem. Soc. 1984, 106, 4428. ; Hosoya, H. Bull. Chem. Soc. Jpn. 1988, 61, 2657. -C. J. Org. Chem. 1991, 56, 1858. Cyvin, S. ; Brunvoll. ; Skaret. M. J. Mol. Struct. 1991, 247, 119. Kao, J. J. Am. Chem. Soc. 1987, 109, 3817. Haddon, R. ; Brus, L. ; Raghavachari, K. Chem. Phys. Lett. 1986, 131, 165. Haddon, R. C. J. Am. Chem. Soc. 1987, 109, 1676.

Hence, curved surface, polynuclear aromatic hydrocarbons represent a new and exciting area of research, and the comparison with the fullerenes is an added attraction. 34 PETERW. RABIDEAU and ANDRZEJ SYGULA POAVI " Vector * "x ! 1 Figure 12, The g-orbital axis vector analysis (POAV) for nonplanar conjugated organic molecules. S. Department of Energy, and by SNCC (Louisiana State University) for allocation of computer time. We would also like to thank our co-workers at LSU who performed a considerable amount of the work that was highlighted in this chapter (A.

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