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Molecular Design of a Room-Temperature Maser

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Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
London Centre for Nanotechnology, Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
Thomas Young Centre, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
§ Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
Centre for Plastic Electronics, Imperial College London, Exhibition Road, London SW7 2AZ, U.K.
London Centre for Nanotechnology, University College London, 17-19 Gordon Street, WC1H 0AH, London, U.K.
# School of Biological and Chemical Sciences, Queen Mary University of London, Mile End Road, E1 4NS, London, U.K.
Cite this: J. Phys. Chem. C 2016, 120, 15, 8251–8260
Publication Date (Web):March 29, 2016
Copyright © 2016 American Chemical Society

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    Abstract Image

    A computational molecular design strategy, complemented by UV/vis absorption and time-resolved electron paramagnetic resonance (EPR) spectra measurements, is employed to guide the search for active molecules for a room-temperature maser that can achieve continuous-wave operation. Focusing on linear polyacenes and diaza-substituted forms, our goal is to model how important maser properties are influenced by acene length and location of nitrogen substitution. We find that tetracene, its diaza-substituted forms (5,11-, 1,7-, and 2,8-diazatetracene), and anthracene possess singlet to triplet intersystem crossing rates highly favorable toward masing. The diaza-substituted forms of pentacene (6,13-, 5,12-, 1,8-, and 2,9-diazapentacene) also stand out as ideal candidates due to their similarity to the working pentacene prototype. A steady-state population analysis suggests the working conditions under which continuous-wave masing can be achieved for these molecules. Operational frequencies are estimated from calculated zero field splitting parameters.

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