Monthly Archives: April 2017

The following models were optimized at EDF2/6-31G**. They include IR calculations (unscaled frequencies). [1,n] migrations 1,2-H in acyclic carbocation: TS | Rct 1,5-H in acyclic system: TS | Rct 1,5-H in cyclic system: TS | Rct 1,7-H in acyclic system: … finish reading Models for Sigmatropic Rearrangements & Migrations