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Mass spectrometric and theoretical determination of polynuclear aromatic hydrocarbon proton affinities

✍ Scribed by Karine Trouk-Pointet; Arielle Milliet; Marie-France Renou-Gonnord

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
669 KB
Volume
30
Category
Article
ISSN
1076-5174

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✦ Synopsis

Abstract

Proton affinities (PAs) in the gas phase have been calculated for a series of polynuclear aromatic hydrocarbons by MOPAC 6.0 using AM1 and PM3 Hamiltonians and compared to the experimental values published in the literature. A correlation between PAs and the reactional competition leading to the respective formation of the molecular ion and the protonated molecular ion under ammonia positive‐ion chemical ionization (PICI) has been demonstrated. A method for estimating PAs from ion abundances in the ammonia PICI mass spectra is proposed.

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