Abstract
The formation of the fragment ions [C 7H 6Cl] + (MH ) + and [C 7H 7] + (M Cl ) + from isomers of chlorotoluene has been investigated using electron impact appearance energy (AE) measurements, and kinetic energy release (KER) measurements, together with thermodynamic considerations. The geometries and heats of formation for the possible structures of the [C 7H 6Cl] + and [C 7H 7] + (tolyl) fragment ions were calculated by the MNDO procedure. The results indicate that at the detected thresholds [C 7H 6Cl] + ions are formed from chlorotoluenes with the chlorobenzyl structure, whereas [C 7H 7] + ions are formed with the benzyl structure. Kinetic energies released on fragmentation of reactive [C 7H 6Cl] + and [C 7H 7] + ions were used as a probe for the structure of the ions.
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