Models for Sigmatropic Rearrangements & Migrations

April 11, 2017 in Molecular modeling | Permalink

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: TS | Rct
  • 1,5-CH3 in acyclic system: TS | Rct
  • 1,5-CH3 in cyclic system: TS | Rct
  • 1,5-H vs CH3 in 5-methyl-1,3-cyclopentadiene: H TS | CH3 TS | Rct

[3,3] rearrangements (unfinished 4/11/17)