Neutralization-Reionization Study of C6H6O Isomers

Article abstract of DOI:10.1002/oms.1210240825

Neutralization-reionization (⁺NR⁺) mass spectrometry is employed to examine the behavior of C6H6) 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 colisionally activated dissociation spectra, the latter obtained at unit mass resolution, are used to identify these ^+. 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.