Quantum-chemistry-aided ligand engineering for potential molecular switches: changing barriers to tune excited state lifetimes
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DFT predicts the ability to tune the energy barrier between the quintet and singlet states of an iron complex, and thus the quintet lifetime, with selected substituents on the ligand; this prediction is confirmed by time-resolved spectroscopy.
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2004 ◽
Vol 69
(4)
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pp. 748-758
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2015 ◽
Vol 17
(20)
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pp. 13245-13256
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2018 ◽
Vol 364
◽
pp. 819-825
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