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  • P-ISSN 2233-4203
  • E-ISSN 2093-8950

Elucidating H/D-Exchange Mechanism of Active Hydrogen in Aniline and Benzene-1,2-dithiol

Mass Spectrometry Letters / Mass Spectrometry Letters, (P)2233-4203; (E)2093-8950
2021, v.12 no.4, pp.146-151
Ahmed Arif (Research Department, Curia, Albany)
Islam Syful (Department of Environment)
Kim Sunghwan (Kyungpook National University)
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In this study, the hydrogen/deuterium (HDX) exchange mechanism of active hydrogen, nitrogen, and sulfur-contain-ing polycyclic aromatic hydrocarbon (PAH) dissolved in toluene and deuterated methanol by atmospheric pressure photoionization (APPI) is investigated. The comparison of the data obtained using APPI suggests that aniline and benzene-1,2-dithiol contain two exchanging hydrogens. The APPI HDX that best explains the experimental findings was investigated with the use of quantum mechanical calculations. The HDX mechanism is composed of a two-step reaction: in the first step, analyte radical ion gets deu-terated, and in the second step, the hydrogen transfer occurs from deuterated analyte to de-deuterated methanol to complete the exchange reaction. The suggested mechanism provides fundamentals for the HDX technique that is important for structural identification with mass spectrometry. This paper is dedicated to Professor Seung Koo Shin for his outstanding contributions in chemistry and mass spectrometry.

atmospheric pressure photoionization (APPI), hydrogen/deuterium exchange (HDX), potential energy surface, quantum mechanical calculation.

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