Download e-book for iPad: Advances in Theoretically Interesting Molecules: Volume 3 by Randolph P. Thummel

By Randolph P. Thummel

ISBN-10: 1559386983

ISBN-13: 9781559386982

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By Randolph P. Thummel

ISBN-10: 1559386983

ISBN-13: 9781559386982

Show description

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Extra resources for Advances in Theoretically Interesting Molecules: Volume 3

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6. 1. Electron Addition to Curved Surface Hydrocarbons: General Considerations As early as 1967, corannulene 8 was found to undergo facile reduction both electrochemically and by alkali metals. 14 The high electron affinity of 8 is not surprising since it belongs to the family of nonalternant hydrocarbons, and, as a consequence, its LUMO is relatively low in energy. This is also true for other hydrocarbons considered here. Figure 9 presents the frontier orbital diagram for corannulene 8, cyclopentacorannulene 25, and two semibuckminsterfullerenes 27 and 28, as calculated by the ab initio method.

In this context, 37 may be a better model than 36 since it is a nonpolar hydrocarbon and the isopropyl group is less bulky than the dimethylcarbinol group. The slightly higher inversion barrier for 37 relative to 36 is interesting, assuming the entropic term is not significantly different, and may reflect solvent effects since AM 1 calculations predict the barriers for 36 and 37 to be very similar. 5 kcal/mol lower than the AM1 calculated barrier for 8. mol), and a value of approximately 12 kcal/mol may be estimated for the parent hydrocarbon, 55 With an experimental estimation of the barrier in hand we can now evaluate the performance of the theoretical methods.

While 1 shows only a single resonance, 30 and 33 should show 10 and 6 signals, respectively. In contrast to the "random" docking of two molecules as considered above, it has recently been suggested that dimerization of 28 might occur via a series of six [2 + 4] Diels-Alder cycloadditions. 35 This would lead to a C60H24 hydrocarbon that, in principle, could be dehydrogenated directly to 1. The same authors also suggested that the process may be metal-catalyzed, and carried out by MNDO and/or PM3 calculations to determine convex versus concave preference for the location of complexed metals on the surface of 28.

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Advances in Theoretically Interesting Molecules: Volume 3 by Randolph P. Thummel


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