Molecular Design of a Room-Temperature Maser

Bogatko, Stuart, Haynes, Peter D., Sathian, Juna, Wade, Jessica, Kim, Ji-Seon, Tan, Ke-Jie, Breeze, Jonathan, Salvadori, Enrico, Horsfield, Andrew and Oxborrow, Mark (2016) Molecular Design of a Room-Temperature Maser. The Journal of Physical Chemistry C, 120 (15). pp. 8251-8260. ISSN 1932-7447

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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.

Item Type: Article
Subjects: F100 Chemistry
F200 Materials Science
F300 Physics
Department: Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
Depositing User: Elena Carlaw
Date Deposited: 30 Jul 2019 09:58
Last Modified: 01 Aug 2021 11:02

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