화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.139, No.41, 14348-14351, 2017
Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical
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 Delta H-f,H-298K = (325 +/- 8) kJ mol(-1), ca. 10 kJ mol(-1) below the previous value.