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In our previous work, (Fatogoma D., Mawa K., Kafoumba B., Yafigui T., Mamadou G.-R. K., Edja F. A., Computational Chemistry, 7(4), 121-142, 2019) we established a QSPR (Quantitative Structure-Property Relationship) model of the first reduction potential which depends on electronic affinity (EA) only. It has been reported that this model is suitable for the prediction of the first reduction potential of new Tetracyanoquinodimethane (TCNQ) acceptors belonging to its applicability domain with a 95% confidence level. The present work, which is a continuation of the previous, has the main objective to design new molecules of Tetracyanoquinodimethane (TCNQ) belonging to the applicability domain of this model and to predict their first reduction potentials. In this context, we have designed a series of sixty (60) new molecules of Tetracyanoquinodimethane (TCNQ). All these molecules have been optimized at the B3LYP/6-31G (d,p) theory level. The values of the first reduction potential of these molecules calculated by using the model, revealed they have moderate oxidizing powers since the values of their potentials are between -0.02 V and +0.35 V (Robert C. Wheland, 98 (13), 3926-3930, J. Amer. Chem. Soc., 1976). This means that they are electronically able to form organic conductive salts. In addition, it has been found that positional isomers have practically the same first reduction potential. Globally, the electro-donor functions attenuate the oxidizing power of the molecules when the electro-attractor functions increase the oxidizing power. In view of the thermodynamic quantities, the formation reaction of these new electron acceptors is spontaneous with release of heat and decrease of the disorder. All electro-donor groups are stabilizing. On the other hand, except for the chloro function, all the remaining electro-acceptor functions are stabilizing notably the cyano group. The new acceptors designed in this work are potential candidates for organic electronics domain.

sdrp journal of computational chemistry and molecular modelling

Design of new electron acceptors based on Tetracyanoquinodimethane (TCNQ) by molecular modeling techniques and Structure-Property Relationship (SPR) study