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Doubly charged ion mass spectra. 7—acetylenes
Author(s) -
Appling J. R.,
Jones B. E.,
Abbey L. E.,
Bostwick D. E.,
Moran T. F.
Publication year - 1983
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210180704
Subject(s) - ion , mass spectrum , chemistry , spectral line , electron ionization , mass spectrometry , polyatomic ion , molecular orbital , analytical chemistry (journal) , molecule , ionization , physics , organic chemistry , chromatography , astronomy
Abstract Doubly charged ion mass spectra of 20 aliphatic and 3 aromatic acetylenic compounds have been measured using a double focusing Hitachi RMU‐7L mass spectrometer. Spectra were obtained using 100 eV ionizing electron energy and 3.2 kV ion accelerating voltage. In general, the spectra of aliphatic type acetylenic compounds were dominated by fragment ions formed by extensive H loss from doubly charged molecular ions. Intense molecular ions were observed in the doubly charged ion spectra of phenyl‐substituted acetylenes. Total product ion intensities for doubly charged ion spectra of acetylenic compounds were found to be smaller, in general, than the total product ion intensity observed in the benzene doubly charged ion mass spectrum. Measured appearance energies of intense product ions ranged from 24 to 47 eV. A geometry optimized quantum mechanical self‐consistent field molecular orbital treatment was employed to compute energies and structural parameters of prominent ions in the doubly charged ion mass spectra of acetylenic compounds.