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Study of potential surface of C2H4+HCl system by MINDO/3 method, and of structure of transition state in β-elimination reaction

✍ Scribed by V. I. Faustov; S. S. Yufit


Book ID
112442296
Publisher
Springer
Year
1979
Tongue
English
Weight
224 KB
Volume
28
Category
Article
ISSN
1573-9171

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Vinyloxyborane and its isomers. An ab in
✍ 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