2006 Volume 35 Issue 8 Pages 900-901
The ESR spectrum of a diarylethene was measured during electrochemical oxidative ring-opening reaction of the closed-ring isomer. The spectrum was simulated by UB3LYP/cc-pVTZ method to reveal that the spectrum contains the cation radicals of both the open- and closed-ring isomers. By comparing the calculated spectrum with the experimental one, the ratio between the cation radical of the open- and the closed-ring isomers was determined to be 4:1.
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