The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT

The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP exchange-correlation energy functional with the 6-311G∗∗ basis set. Moreover, the present study proposes two new quantitative structure-property relations...

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Published inJournal of molecular graphics & modelling Vol. 104; p. 107852
Main Authors Zárate Hernández, Luis A., Camacho-Mendoza, Rosa L., González-Montiel, Simplicio, Cruz-Borbolla, Julián
Format Journal Article
LanguageEnglish
Published United States Elsevier Inc 01.05.2021
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Summary:The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP exchange-correlation energy functional with the 6-311G∗∗ basis set. Moreover, the present study proposes two new quantitative structure-property relationship (QSPR) models that enable the prediction of the power conversion efficiency (PCE) and maximum absorption wavelength (λmax) of these systems, the two QSPR models were validated using the coefficient of determination (R2) of 0.62 for both models with the leave-one-out cross-validation correlation coefficient (Q2LOO) of 0.55 and 0.57, respectively. Furthermore, applicability domain analysis was conducted in order to identify the related compounds via the extrapolation of the model. [Display omitted] •The reactivity of organic compounds is ascertained using Density Functional Reactivity Theory (DFRT).•Quantitative Structure Property Relationship (QSPR) models are used to predict PCE and λmax.•Hardness is found to be an important electronic descriptor for measuring PCE and λmax.
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ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2021.107852