Study of the linear correlation between the first oxidation potential of a family of tetrathiafulvalene molecules and quantum chemical descriptors

The aim of this work is to link the first oxidation potential of a series of tetrathiafulvalene (TTF) molecules to quantum chemistry descriptors with a view to designing new TTF molecules with more efficient first oxidation potentials. A QSPR (Quantitative Structure-Property Relationships) model has been developed. In this model, the first oxidation potential depends on three (03) parameters, namely the dipole moment (μ_D), the smallest Mulliken partial charge of the molecule (q^-) and the infrared (IR). This model showed very satisfactory statistical and validation parameters. Indeed,〖 R〗^2=0.9634 ;R_adj^2=0.9451;s=0.0245; F=52.6765 ; Q_LOO^2=0.9200 ; R_ext^2=0.9802 ; Q_ext^2=0.9603. These statistical and validation parameters reveal that the developed model is validated and performs well in predicting the first oxidation potential of new TTF molecules within its applicability domain. From now on, to design new TTF molecules with desired first oxidation potentials, it will suffice to adjust these three parameters of the developed model.