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...
Open access
Research Article10.9734/CSJI/2026/v35i51069
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...
Open access
Research Article10.9734/irjpac/2026/v27i51030
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...
Open access
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...
Open access
Research Article10.9734/irjpac/2021/v22i1030440
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...
Open access
Research Article10.9734/CSJI/2024/v33i3893
Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at the B3LYP level with the base 6-311G (d,p). The inhibitory efficiency of the molecule increases...
Open access
Research Article10.9734/irjpac/2021/v22i830423