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/6-31...
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Research Article10.9734/CSJI/2026/v35i51069
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 d...
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Research Article10.9734/ajocs/2026/v16i5468
Our work consisted of a theoretical study of the charge transfer of five Tetrathiafulvalene- Tetracyanoquinodimethane (TTF-TCNQ) complexes. Global reactivity and charge transfer descriptors were determined at theory level B3LYP/6-311G (d,p). These descriptors revealed that the Te...
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Research Article10.9734/irjpac/2021/v22i1030440
Lamoussa Ouattara, Kafoumba Bamba, Mamadou Guy-Richard Koné, Jean Stéphane N’dri, Kouakou Nobel N’Guessan, Ouattara Pierrre Massapihanhoro & Diarrassouba Fatogoman·Chemical Science International Journal·2019
We focused on a series of coumarin derivatives in this work. The method of Density Functional Theory (DFT) of quantum chemistry has been used at B3LYP / 6-31G (d, p) level in order to identify molecular descriptors which are useful for this study. The analysis of the statistical...
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Research Article10.9734/CSJI/2019/v26i430098
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...
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Research Article10.9734/irjpac/2026/v27i51030
In this work, it was a question of carrying out a theoretical study of the global reactivity and a characterization of the preferential sites of reactivity of eight (08) derivatives of Tetracyanoquinodimethane (TCNQ). It emerges from this study that the oxidizing power of the eig...
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Research Article10.9734/CSJI/2024/v33i3893
Jean Missa Ehouman, Dembélé Georges Stéphane, Nobel Kouakou N’guessan, Sopi Thomas Affi, Kafoumba Bamba & Nahossé Ziao·Asian Journal of Chemical Sciences·2025
The soap and cosmetics industries generate liquid waste laden with anionic surfactants, which pose a significant risk to the environment and aquatic biodiversity if their concentration is not controlled. Analyzing these harmful organic pollutants requires sophisticated equipment...
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Research Article10.9734/ajocs/2025/v15i6401
In this work the formation of vinylphosphines was studied through the hydrophosphination reaction. The study aims to rationalize the stereoselectivity of these compounds using quantum DFT methods. This theoretical study of chemical reactivity was conducted at B3LYP/6-311 + G (d,...
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Research Article10.9734/ajacr/2018/v1i29638
Malaria remains a public health problem requiring pharmacological innovation in antimalarial drugs. Therefore, their study is of great interest in providing a rapid and less costly route to the development of new, more effective antimalarial drugs. The molecular dipole moment and...
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Research Article10.9734/irjpac/2025/v26i6961
N’guessan Kouakou Nobel, Niamké Jean Baptiste Kangah, Ehouman Jean Missa, Dembélé Georges Stéphane, Ouattara Wawohinlin Patrice, Kafoumba Bamba & Nahossé Ziao·Chemical Science International Journal·2025
The anarchic proliferation of cells in all types of organs in the human body leads to tumours called cancer. Chemotherapy remains an alternative treatment. Transition metal-based agents such as cisplatin have been shown to be effective. However, their use is hampered by unwanted...
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Research Article10.9734/CSJI/2025/v34i2958