期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 142, 期 35, 页码 14947-14956出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.0c05069
关键词
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资金
- EPSRC [EP/P013341/1, EP/L003325/1]
- EPSRC [EP/P013341/1, EP/L003325/1] Funding Source: UKRI
Time Dependent Density Functional Theory has been used to assist the design and synthesis of a series thioxanthone triplet sensitizers. Calculated energies of the triplet excited state (E-T) informed both the type and position of auxochromes placed on the thioxanthone core, enabling fine-tuning of the UV-vis absorptions and associated triplet energies. The calculated results were highly consistent with experimental observation in both the order of the lambda(max) and E-T values. The synthesized compounds were then evaluated for their efficacies as triplet sensitizers in a variety of UV and visible light preparative photochemical reactions. The results of this study exceeded expectations; in particular [2 + 2] cycloaddition chemistry that had previously been sensitized in the UV was found to undergo cycloaddition at 455 nm (blue) with a 2- to 9-fold increase in productivity (g/h) relative to input power. This study demonstrates the ability of powerful modern computational methods to aid in the design of successful and productive triplet sensitized photochemical reactions.
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