Rearrangement Pathways of the a4 Ion of Protonated YGGFL Characterized by IR Spectroscopy and Modeling

@article{Paizs2012RearrangementPO,
  title={Rearrangement Pathways of the a4 Ion of Protonated YGGFL Characterized by IR Spectroscopy and Modeling},
  author={B{\'e}la Paizs and Benjamin J Bythell and Philippe Ma{\^i}tre},
  journal={Journal of The American Society for Mass Spectrometry},
  year={2012},
  volume={23},
  pages={664-675}
}
The structure of the a4 ion from protonated YGGFL was studied in a quadrupole ion trap mass spectrometer by ‘action’ infrared spectroscopy in the 1000–2000 cm–1 (‘fingerprint’) range using the CLIO Free Electron Laser. The potential energy surface (PES) of this ion was characterized by detailed molecular dynamics scans and density functional theory calculations exploring a large number of isomers and protonation sites. IR and theory indicate the a4 ion population is primarily populated by the… CONTINUE READING
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