Luis A. Zarate Hernandez, Rosa L. Camacho-Mendoza, Simplicio Gonzalez-Montiel, Julian Cruz-Borbolla, The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT. Journal of Molecular Graphics and Modelling 104 (2021) 10785
The structural and electronic properties were calculated for seventy organic compounds used as dyesensitizers 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 absorptionwavelength(lmax) of these systems, the two QSPR models were validated using the coefficient ofdetermination (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 inorder to identify the related compounds via the extrapolation of the model.