DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains
Table 1. Quantum chemical properties and optimized structure of compounds
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| EA = | 2.716 | EA = | 2.344 | ||
| IP = | 5.952 | IP = | 5.796 | ||
| η = | 1.618 | η = | 1.726 | ||
| S = | 0.309 | S = | 0.29 | ||
| µ = | 1.828 | µ = | 2.244 | ||
| ET = | -817.479 | ET = | -856.797 | ||
| ω = | 1.033 | ω = | 1.459 | ||
| χ = | 4.334 | χ = | 4.07 | ||
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| Compound-1 |
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| Compound-2 |
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| EA = | 2.18 | EA = | 2.833 | ||
| IP = | 5.911 | IP = | 5.885 | ||
| η = | 1.865 | η = | 1.526 | ||
| S = | 0.268 | S = | 0.328 | ||
| µ = | 3.022 | µ = | 2.154 | ||
| ET = | -1087.84 | ET = | -1009.23 | ||
| ω = | 2.448 | ω = | 1.52 | ||
| χ = | 4.045 | χ = | 4.359 | ||
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| Compound-3 |
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| Compound-4 |
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| EA = | 3.348 | EA = | 24.312 | ||
| IP = | 6.709 | IP = | 22.303 | ||
| η = | 1.68 | η = | -1.005 | ||
| S = | 0.298 | S = | -0.498 | ||
| µ = | 7.208 | µ = | 11.329 | ||
| ET = | -7592.19 | ET = | -7564.55 | ||
| ω = | 15.458 | ω = | -63.886 | ||
| χ = | 5.028 | χ = | 23.308 | ||
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| Compound-5 |
| Compound-6 |
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| EA = | 23.136 | EA = | 3.435 | ||
| IP = | 20.499 | IP = | 5.853 | ||
| η = | -1.319 | η = | 1.209 | ||
| S = | -0.379 | S = | 0.414 | ||
| µ = | 5.151 | µ = | 4.062 | ||
| ET = | -7783.44 | ET = | -7783.96 | ||
| ω = | -10.062 | ω = | 6.824 | ||
| χ = | 21.817 | χ = | 4.644 | ||
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| Compound-7 |
| Compound-8 |
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| EA is the electron affinity in eV, IP is the ionization potential in eV, η is the absolute hardness, and S is the global softness, µ is the dipole moment in D, ET is the total energy in hartree, ω is the electrophilicity index, and χ is the electronegativity of compounds as evaluated by DFT method | |||||
