Combined W-Band Light-Induced ESR/ENDOR/TRIPLE and DFT Study of PPVtype/PC61BM Ion Radicals

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• 作者：Alexander Konkin ; Alexey Popov ; Uwe. Ritter ; Sergei Orlinskii ; Georgy Mamin ; Albert Aganov ; Aleksei A. Konkin ; Peter Scharff
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：December 29, 2016
• 年：2016
• 卷：120
• 期：51
• 页码：28905-28911
• 全文大小：458K
• ISSN：1932-7455

文摘

The combined W-band pulsed light-induced multiresonance ESR/ENDOR/TRIPLE technique and DFT calculation have been applied to study the ¹H hyperfine coupling and electron spin density distribution on PPV cation and PC₆₁BM anion radicals in (PPVs):PC₆₁BM blends. The sign of calculated electron spin density populations of protons delocalized on polymer and fullerene side chain has been confirmed experimentally by means of TRIPLE in frozen solution at the temperature of 20 K.