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Computational Study of the Release of H2 from Ammonia Borane Dimer (BH3NH3)2 and Its Ion Pair Isomers.

✍ Scribed by Vinh Son Nguyen; Myrna H. Matus; Daniel J. Grant; Minh Tho Nguyen; David A. Dixon


Publisher
John Wiley and Sons
Year
2007
Weight
11 KB
Volume
38
Category
Article
ISSN
0931-7597

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Vinyloxyborane and its isomers. An ab in
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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