Rozen's epoxidation reagent, CH₃CN...HOF: a theoretical study of its structure, vibrational spectroscopy, and reaction mechanism

Rotem Sertchook, A. Daniel Boese, and Jan M.L. Martin

Journal of Physical Chemistry A, in press (Chava Lifshitz memorial issue)

Supporting Information

• B97-1/aug-pc2 Cartesian geometries (XMol .xyz format) for the various species
• B97-1/aug-pc2 harmonic frequencies for the various species
• Reference geometry for anharmonic analysis:
  • CH3CN...HOF
  • (ditto in PCM-simulated Ar matrix)
• Hessian matrix in Cartesian coordinates (SPECTRO format):
  • CH3CN...HOF
  • (ditto in PCM-simulated Ar matrix)
• Third derivatives in dimensionless normal coordinates (SPECTRO format):
  • CH3CN...HOF
  • (ditto in PCM-simulated Ar matrix)
• Fourth derivatives in dimensionless normal coordinates (SPECTRO format):
  • CH3CN...HOF
  • (ditto in PCM-simulated Ar matrix)

E.O.E. Comments and questions to daniel.boese@weizmann.ac.il, comartin@wicc.weizmann.ac.il