Gas-phase protonation of pyridine. A variable-time neutralization-reionization and Ab initio study of pyridinium radicals

J Mass Spectrom. 1997 Jan;32(1):55-63. doi: 10.1002/(SICI)1096-9888(199701)32:1<55::AID-JMS447>3.0.CO;2-M.

Abstract

Gas-phase protonation of pyridine with CH3NH3+, NH4+, t-C4H9+, H3O+ and CH5+ under thermal conditions was studied by variable-time neutralization-reionization mass spectrometry and ab initio calculations. N-Protonation was found to occur exclusively for CH3NH3+ through H3O+ and predominantly for CH5+. The calculated MP2/6-311G(2d,p) energies gave the proton affinities of N, C-2, C-3 and C-4 in pyridine as 924, 658, 686 and 637 kJ mol-1, respectively, which were in good agreement with previous experimental and theoretical results. Vertical neutralization of the N-protonated isomer (1H+) was accompanied by moderate Franck-Condon effects that deposited 20-21 kJ mol-1 in the 1H-pyridinium radicals (1H) formed. 1H was calculated by UMP2/6-311G(2d,p) and B3LYP/6-311G(2d,p) to be a bound species in its ground electronic state. A substantial fraction of stable 1H was detected in the spectra, which depended on the precursor ion internal energy. Deuterium labeling showed a specific loss of the N-bound hydrogen or deuterium in the radicals. The specificity increased with increasing internal energy in the radicals and decreasing contribution of ion dissociations following reionization. Variable-time measurements established specific loss of the N-bound deuterium also in dissociating low-energy 1D. Loss of hydrogen from 1H+ cations following reionization was highly endothermic and was accompanied by rearrangements that partially scrambled the ring hydrogens.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Chemical Phenomena
  • Chemistry
  • Gases* / metabolism
  • Mass Spectrometry
  • Molecular Structure
  • Protons*
  • Pyridines / metabolism*

Substances

  • Gases
  • Protons
  • Pyridines
  • pyridine