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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Abstract 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.
AbstractList 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.
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 (λ ) of these systems, the two QSPR models were validated using the coefficient of determination (R ) of 0.62 for both models with the leave-one-out cross-validation correlation coefficient (Q ) 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.
ArticleNumber 107852
Author Camacho-Mendoza, Rosa L.
González-Montiel, Simplicio
Cruz-Borbolla, Julián
Zárate Hernández, Luis A.
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Keywords Donor-π-Acceptor
Dye-sensitized solar cells
Organic sensitizers
DFT calculations
Language English
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SSID ssj0003807
Score 2.346075
Snippet The structural and electronic properties were calculated for seventy organic compounds used as dye sensitizers in solar cells, applying the B3LYP...
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StartPage 107852
SubjectTerms DFT calculations
Donor-π-Acceptor
Dye-sensitized solar cells
Organic sensitizers
Title The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT
URI https://dx.doi.org/10.1016/j.jmgm.2021.107852
https://www.ncbi.nlm.nih.gov/pubmed/33556645
https://search.proquest.com/docview/2487745771
Volume 104
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