- Aldehyde and ketone adducts of the gaseous trifluoromethyl cation
- Organic Letters
- Volume | Issue number
- 13 | 9
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
IR spectra of CF3+ adduct ions are reported for the first time using infrared multiple photon dissociation (IRMPD). Carbonyl stretches of ketone conjugate acids shift less than do those of ions containing C═OCF3+ groups. Carbonyl absorptions shift in proportion to the empirical softness of the corresponding neutrals. Anharmonic DFT fits band positions of C═OCF3+ stretches for aliphatic ions, but unscaled harmonic calculations match O−CF3 stretches more closely. Calculated O−CF3 bond orders increase with gas phase CF3+ affinities of the corresponding neutral carbonyl.
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