Determination of molecular descriptors influencing the first reduction potential of a family of Tetracyanoquinodimethane molecules at HF/6-31G(d,p) theory level

Résumé

Abstract:

           In our study, we started with a series of forty (40) Tetracyanoquinodimethane (TCNQ) derivatives with their available experimental first reduction potentials, to develop a predictive QSPR (Quantitative Structure-Property Relationship) model. The model obtained relates the potential of the first reduction to three (03) molecular descriptors, namely the electronic affinity (EA), the sum of the absolute value of the Mulliken charges (Q) and the dipole moment (µ_D). This model displays very satisfactory statistical and validation parameters (=0.9503; S=0.0577; F=165.5894 ; Q2LOO=0.9429 ;R2 =0.9544 ; Q2ext=0.9394). These different parameters show that the QSPR developed model is validated and performs well in the prediction of first reduction potential. Thus, it can be used to effectively predict the potential for first reduction of future TCNQ of the same family that belongs to its domain of applicability with 95% of confidence level.

 Keywords: Tetracyanoquinodimethane (TCNQ); First reduction potential; QSPR model.