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- 저자 : Lobello, Maria Grazia (검색결과 1 건)
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Pizzoli, Giuliano,Lobello, Maria Grazia,Carlotti, Benedetta,Elisei, Fausto,Nazeeruddin, Mohammad K.,Vitillaro, Giuseppe,De Angelis, Filippo The Royal Society of Chemistry 2012 Dalton Transactions Vol.41 No.38
<P>We report a combined spectro-photometric and computational investigation of the acid–base equilibria of the N3 solar cell sensitizer [Ru(dcbpyH<SUB>2</SUB>)<SUB>2</SUB>(NCS)<SUB>2</SUB>] (dcbpyH<SUB>2</SUB> = 4,4′-dicarboxyl-2,2′ bipyridine) in aqueous/ethanol solutions. The absorption spectra of N3 recorded at various pH values were analyzed by Single Value Decomposition techniques, followed by Global Fitting procedures, allowing us to identify four separate acid–base equilibria and their corresponding ground state p<I>K</I><SUB>a</SUB> values. DFT/TDDFT calculations were performed for the N3 dye in solution, investigating the possible relevant species obtained by sequential deprotonation of the four dye carboxylic groups. TDDFT excited state calculations provided UV-vis absorption spectra which nicely agree with the experimental spectral shapes at various pH values. The calculated p<I>K</I><SUB>a</SUB> values are also in good agreement with experimental data, within <1 p<I>K</I><SUB>a</SUB> unit. Based on the calculated energy differences a tentative assignment of the N3 deprotonation pathway is reported.</P> <P>Graphic Abstract</P><P>The acid–base properties of the N3 solar cell sensitizer are investigated, identifying four separate equilibria and determining the corresponding p<I>K</I><SUB>a</SUB>s. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c2dt31340e'> </P>
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