Journal article

Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical

Mathias Steglich, Victoria BF Custodis, Adam J Trevitt, Gabriel daSilva, Andras Bodi, Patrick Hemberger

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | AMER CHEMICAL SOC | Published : 2017

Abstract

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..

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University of Melbourne Researchers

Grants

Awarded by Swiss Federal Office of Energy (SFOE)


Funding Acknowledgements

This project was funded by the Swiss Federal Office of Energy (SFOE, Contract Number SI/501269-01) and by the Laboratory for Thermal Processes and Combustion (LTV) located at PSI. The authors thank Patrick Ascher for technical support.