INOR 646 |
| Computational studies of cyclization reactions of the title compounds indicate the potential for fascinating reactivity. Both compounds are predicted to contain planar cores, allowing the formation of heteroatom double bonds. Dimerization of the phosphinoborane is predicted to be exothermic, but to exhibit a substantial barrier. By contrast, [2+2] and [4+2] cyclizations between the phosphinoborane and various organics should show substantially lower barriers and far greater exothermicities. The tethered aminoalane cannot twist much from a planar conformation; it thus combines steric hindrance with possible formation of an Al=N double bond. Models predict barrierless, but endothermic dimerization of this molecule. [2+2] and [4+2] cyclizations between the aminoalane and various organics should show low barriers and be exothermic. This applies even to rather large dienes such as 1,2-dimethylenecyclopentane. In both cases, the resulting heterocycles should allow synthesis of a variety of interesting heteroatom-containing polymers. |
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Computational Chemistry
7:00 PM-10:00 PM, Tuesday, 12 September 2006 Moscone Center -- Hall D, Poster
Division of Inorganic Chemistry |