Structure, energetics and reaction dynamics vibrational spectra of gaseous ions

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The general objectives of our research in gas phase ion chemistry over the next grant period will be to further advance the understanding of the nature of inter- and intra-molecular interactions found in the unusual bonding environments frequently displayed by gas phase ions. These objectives will be addressed primarily using the four novel experimental apparatus that we have constructed in our laboratory at Waterloo. These constitute three high pressure mass spectrometers (HPMS) configured around both single and double focusing magnetic sector mass spectrometers and a Fourier Transform Ion Cyclotron Resonance (FTICR) spectrometer equipped with a high pressure ion-molecule cluster source. In addition, in a collaboration involving the Free Electron Laser (FEL) facility, CLIO, interfaced with a FTICR spectrometer at the University de Paris Sud-Orsay, we will obtain infra-red photodissociation spectra of novel cluster ions thus giving vibrational signatures of these novel bonding environments noted above. All of the experimental studies carried out are routinely complemented by high level electronic structure calculations which aid in gaining structural and energetic insight. Our attention has recently turned towards the chemistry of ions derived from molecules of biological significance. Initial HPMS studies of amino acids of the energetics of interaction between protonated amino acids and small, basic molecular substrates have revealed the relative ease with which these interactions can lead to the transformation of the amino acid moiety from a neutral to a zwitterionic entity.