Author

Fatogoma Diarrassouba

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Open access Sep 2026

Contribution of the HF (Hartree-Fock) Method to Predicting the First Reduction Potential of TCNQ (Tetracyanoquinodimethane) Derivatives: A Comparative Study with the DFT (Density Functional Theory) Method

This investigation examined whether the first reduction potential of forty (40) Tetracyanoquinodimethane (TCNQ) derivatives could be described using a single quantum-chemical descriptor. Molecular geometries were optimised and frequency calculations were undertaken at the HF/6-31G(d,p) level of theory. Electron affinit...

Fatogoma Diarrassouba, K. Bamba, N. Ziao · Chemical Science Internation... · 0 citations

Open access Sep 2026

Design of New Alkylphenols with Theoretical Values of their Water/ Octanol Partition Coefficients

In our previous work, we established a predictive QSPR (Quantitative Structure-Property Relationship) model for the water/octanol partition coefficient, based on electronic energy (ET), LUMO (Lowest Unoccupied Molecular Orbital) energy, and the energy gap (ΔEgap). This model has been shown to be suitable for predicting...

Fatogoma Diarrassouba, Cheickna Cisse, K. Bamba et al. · International Research Journ... · 0 citations

Open access Aug 2026

Prediction of the Molecular Lipophilicity of an Alkylphenol Family Using Quantum Chemistry and QSPR Methods

This study examined the relationship between the water/octanol partition coefficient of eighteen alkylphenols and molecular descriptors derived from quantum-chemical calculations using a quantitative structure-property relationship (QSPR) approach. The experimental database was divided into a training set of fourteen c...

Fatogoma Diarrassouba, K. Bamba, N. Ziao · Asian Journal of Chemical Sc... · 0 citations