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Xylenol is a phenolic chemical substance having two methyl groups and one hydroxyl group attached to benzene ring and has six isomers. 2,4-xylenol is only isomer of xylenol molecule that is in liquid phase while remaining isomers are all in a crystal form at room temperature. In the scope of this study, we have experimentally investigated ionization and dissociation nature of xylenol isomers. All experiments were carried out by using Time of Flight Mass Spectrometry (TOF-MS) system coupled with a femtosecond laser system. The laser pulse power dependent multiphoton ionization of xylenol isomers were investigated by using IR (800 nm) femtosecond laser pulses having a pulse width of ~90 fs in duration and laser intensities changing from 2.6×10 13 to 2.6×10 14 W/cm 2 . Theoretically, molecular orbitals (LUMO+1, LUMO, HOMO, HOMO-1), vertical and adiabatic ionization energies were calculated using Density Functional Theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set by ...

Analysis of the xylenol isomers by femtosecond laser time of flight mass spectrometry