Rearrangement pathways of the a (4) ion of protonated YGGFL characterized by IR spectroscopy and modeling.

@article{Paizs2012RearrangementPO,
  title={Rearrangement pathways of the a (4) 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 4},
  pages={664-75}
}
The structure of the a (4) 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 a (4) ion population is primarily populated… CONTINUE READING
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