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A mass spectrometric and computational study of gaseous peroxynitric acid and (HOONO 2 )H + protomers 1 1Dedicated to the memory of Professor Robert R. Squires.

International Journal of Mass Spectrometry, ISSN: 1387-3806, Vol: 195, Page: 1-10
2000
  • 11
    Citations
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  • 9
    Captures
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Metrics Details

  • Citations
    11
    • Citation Indexes
      11
  • Captures
    9

Article Description

The positive ion chemistry of peroxynitric acid ( 1 ) was investigated in the gas phase by mass-analyzed ion kinetic, collisionally activated dissociation, and Fourier transform-ion cyclotron resonance mass spectrometric techniques and theoretical methods up to the B3LYP/6-311++g(3 df,2 pd ) and G2, i.e. QCISD(T)/6-311+g(3 df,2 pd ), levels. The ion–neutral complex HOOH–NO 2 + ( 1a ) is the only detectable protomer in CI experiments involving the protonation of 1 by H 3 O +, and can also be obtained from the reaction of NO 2 + with H 2 O 2. 1a behaves as a protonating and nitrating agent toward gaseous nucleophiles. The experimental proton affinity of 1 is estimated to be 176 ± 3 kcal mol −1, in excellent agreement with the 175 ± 2 kcal mol −1 G2 PA. The theoretical results show that 1a is more stable than the HOONO 2 H + ( 1b ) and the H 2 OONO 2 + ( 1c ) protomers by 13 and 16 kcal mol −1, respectively, at the B3LYP level of theory, and account for the exclusive formation of 1a in the CI experiments. The experimental and B3LYP theoretical binding energy of NO 2 + to H 2 O 2 amounts to 18 ± 2 kcal mol −1.

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