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Mass spectrometric and theoretical determination of polynuclear aromatic hydrocarbon proton affinities
Author(s) -
TroukPointet Karine,
Milliet Arielle,
RenouGonnord MarieFrance
Publication year - 1995
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.1190301016
Subject(s) - chemistry , affinities , proton affinity , protonation , hydrocarbon , ion , mass spectrum , proton , polyatomic ion , mass spectrometry , ammonia , chemical ionization , computational chemistry , ionization , analytical chemistry (journal) , stereochemistry , organic chemistry , chromatography , physics , quantum mechanics
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.