Pubblicato in Henry Rzepa's Blog

These posts contain the computed potential energy surfaces for a fair few “text-book” reactions. Here I chart the course of the cyclopropanation of alkenes using the Simmons-Smith reagent,[cite]10.1021/ja01552a080[/cite] as prepared from di-iodomethane using zinc metal insertion into a C-I bond. Two reactions it can be compared with are the epoxidation of ethene using a peracid and dichlorocyclopropanation.

References

InChI=1S/C2H4.CH2.2HI.Zn/c1-2;;;;/h1-2H2;1H2;2*1H;/q;;;;+2/p-2VLSKZBWWEMFOHI-UHFFFAOYSA-L

C 3 H 6 I 2 Zn 1

Pubblicato
Autori Henry S Rzepa, Imperial College London, Imperial College London, Henry S Rzepa

# opt(calcfc,ts,noeigentest,cartesian) freq pseudo=read wB97XD/Gen scr