Photophysical properties of a boron analogue of coumarin

文献情報

出版日 2021-08-12

DOI 10.1039/D1CP02386A

インパクトファクター 3.676

著者

Huayi Wang, Briana R. Schrage, Kana Takematsu, Christopher J. Ziegler

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要旨

In this report, we present a study into the structure and electronic properties of difluoroboronsalicylaldoxime (DFBS), a boron-based structural analog of coumarin. The modification of the heterocyclic ring of coumarin with boron results in a compound with similar structural parameters and molecular orbitals to coumarin. DFT and TDDFT calculations reveal a significant stabilization of the LUMO in DFBS; this is supported by a ∼40 nm red shift of the lowest electronic transition in the absorption spectrum. Interestingly, DFBS is emissive, while unmodified coumarin is effectively non-radiative. Comparisons between DFBS, emissive coumarin variants, and unmodified coumarin suggest that the charge transfer character of the transition contributes to the fluorescence.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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