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Correlation Between Electron Capture Negative Chemical Ionization Mass Spectrometric Fragmentation And Calculated Internal Energies For Polychlorinated Biphenyls, John Greaves, Ellen Harvey, William G. Macintyre
Correlation Between Electron Capture Negative Chemical Ionization Mass Spectrometric Fragmentation And Calculated Internal Energies For Polychlorinated Biphenyls, John Greaves, Ellen Harvey, William G. Macintyre
VIMS Articles
Correlations between molecular structure and fragmentation observed in electron capture negative chemical ionization mass spectra (moderator gas = methane) of 49 selected tetrachlorinated, pentachlorinated, and hexachlorinated biphenyls have been investigated by using molecular modeling. The semiempirical general molecular orbital program MOPAC was used to calculate molecular properties for biphenyl and the 209 polychlorinated biphenyls. The mass spectrometric ionization and fragmentation processes were found to be linked to the number of chlorine atoms present on the biphenyl, and to the number of those chlorine atoms in the ortho (2, 2', 6, and 6') positions. The intensity of molecular ions increased with …