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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.
*E-mail: [email protected]
Cite this: J. Phys. Chem. C 2016, 120, 15, 8251–8260
Publication Date (Web):March 29, 2016
https://doi.org/10.1021/acs.jpcc.6b00150
Copyright © 2016 American Chemical Society
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    Abstract

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    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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