Energy gradient with the effective core potential approximation in the ab initio mo method and its application to the structure of Pt(H)2(PH3)2

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