Diels-Alder cycloadditions of butadiene and 1,3-dipolar cycloadditions of azomethine ylide, fulminic acid, and the parent nitrone to polyacenes, fullerenes, and nanotubes have been investigated with density functional theory and ONIOM methods. Activation barriers obtained for cycloaddition reactions
✦ LIBER ✦
Theoretical study of some 1,3-substituted (1,3-diketonato)borondifluorides. Potential energy curve relevant to the barrier crossing reaction
✍ Scribed by Timo O. Harju
- Book ID
- 113258756
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 739 KB
- Volume
- 360
- Category
- Article
- ISSN
- 0166-1280
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Vinyloxyboranes, CH2=CH-O-BR2, are shown by ab initio molecular orbital theory to be more stable than the isomeric p-aldoboranes, R2B-CH2-CH=O, by ca. 19 kcal/mol. The MP2/6-31G\*/6-31G\* + ZPE barrier for the [1,3] boron shift is only 10.9 kcal/mol (R = Me) relative to the aldoborane. Other C,H,BO