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Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical

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posted on 30.09.2017, 00:00 by Mathias Steglich, Victoria B. F. Custodis, Adam J. Trevitt, Gabriel daSilva, Andras Bodi, Patrick Hemberger
The meta-xylylene diradical m-C8H8 is a prototypical organic triplet that represents a building block for organic molecule-based magnets and also serves as a model compound for test and refinement of quantum chemical calculations. Flash vacuum pyrolysis of 1,3-bis-iodomethyl-benzene (m-C8H8I2) produces m-C8H8 in gas phase; we used photoelectron spectroscopy to probe the first two electronic states of the radical cation, and resolve the vibrational fine structure of the ground state band. The determined adiabatic ionization energy of m-C8H8 is (7.27 ± 0.01) eV. Heat of formation of the diradical was established measuring C–I bond dissociation thresholds in the precursor cation and utilizing a thermochemical cycle to yield ΔHf,298K = (325 ± 8) kJ mol–1, ca. 10 kJ mol–1 below the previous value.