Ab initio study of β-lactam antibiotics. I. Potential energy surface for the amidic CN bond breaking in the β-lactam + OH− reaction

Vinyloxyborane and its isomers. An ab in

Vinyloxyborane and its isomers. An ab initio study of the C2H5BO potential energy surface, the barrier to 1,3-shifts in β-ketoboranes, and the mechanism of the carbonylation reaction of boranes

✍ Mustafa R. Ibrahim; Michael Bühl; Reinhard Knab; Paul Von Rague Schleyer 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 433 KB

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