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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Characterization of cationic diarylethene by electron spin resonance and absorption spectra - Ratio of open/closed-ring isomers
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Characterization of cationic diarylethene by electron spin resonance and absorption spectra - Ratio of open/closed-ring isomers

机译：通过电子自旋共振和吸收光谱表征阳离子二芳基乙烯-开环/闭环异构体的比率

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摘要

Electrochemical cyclization/cycloreversion reactions of a diarylethene, 1,2-bis(3-methyl-2-thienyl)perfluorocyclopentene, are examined experimentally by electron spin resonance (ESR) and absorption spectra. To understand the ESR spectrum, the hyperfine coupling constants are calculated by the density functional theory (DFT) with the B3LYP exchange-correlation functional. The averaged values of the hyperfine coupling constants are approximated by imposing the C-2 symmetry on the structure of the diarylethene. We found that the spectral width of the ESR is significantly different between the open- and closed-ring isomers. This is due to the difference in the pi-conjugation between two isomers. The ESR spectral width analysis could, thus, be used to identify the isomerization of the radical species, which involve the change of the pi-conjugation. The experimentally observed spectrum is found to be the mixture of the open- and closed-ring isomers of the diarylethene. The excitation energies of the cationic diarylethenes are further identified by the SAC-CI calculations.
机译：通过电子自旋共振（ESR）和吸收光谱实验研究了二芳基乙烯1,2-双（3-甲基-2-噻吩基）全氟环戊烯的电化学环化/环还原反应。为了理解ESR谱，通过具有B3LYP交换相关函数的密度泛函理论（DFT）计算了超精细耦合常数。超精细偶合常数的平均值通过在二芳基乙烯的结构上施加C-2对称性来近似。我们发现，ESR的光谱宽度在开环和闭环异构体之间明显不同。这是由于两个异构体之间的π共轭不同。因此，ESR谱宽分析可用于鉴定自由基物种的异构化，这涉及π共轭的变化。发现实验观察到的光谱是二芳基乙烯的开环和闭环异构体的混合物。通过SAC-CI计算进一步确定了阳离子二芳烃的激发能。

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