Table 1 Comparison of bond lengths and OO-stretching vibrational wavenumbers of Criegee intermediates.

From: Infrared characterization of formation and resonance stabilization of the Criegee intermediate methyl vinyl ketone oxide

 

MVKO (3)a

syn-CH3CHOOb

anti-CH3CHOOb

(CH3)2COOc

r(O‒O)/Å

1.353

1.380

1.381

1.380

r(C‒O)/Å

1.297

1.284

1.279

1.270

ν(OO)/cm−1

948

871

884

887

  1. aBond distances predicted with the CCSD(T)/cc-pVTZ method; ref. 22.
  2. bBond distances predicted with the NEVPT2(8,8)/aug-cc-pVDZ method; ref. 26.
  3. cBond distances predicted with the B3LYP/aug-cc-pVTZ method; ref. 27.
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