| Abstract: | Neutralization-reionization (+NR+) mass spectrometry is employed to examine the behavior of C6H6O isomers in the gas phase. Phenol and cyclohexa-2,4-dienone are found not to interconvert following neutralization with mercury of their corresponding cation radicals at 9.9 keV kinetic energy. A very low extent of isomerization is observed following collisional activation of fast C6H6O neutrals with helium. The +NR+ and collisionally activated dissociation spectra, the latter obtained at unit mass resolution, are used to identify these [C6H6O]+ ˙ isomers. Hexa-1,3,5-trienal is found to cyclize spontaneously to cyclohexa-2,4-dienone during attempted pyrolytic preparation. The thermochemistry of these C6H6O molecules and cation radicals is discussed on the basis of experimental data and MNDO calculations. |
