Table 3.
Parameters Describing the Electronic Properties of Studied Molecules Calculated Using SPARTAN’18 Software
| Compound | EHOMO (eV) | ELUMO (eV) | ΔE (eV) | χ | ɳ | ω | Dipole moment (Db) | Polarizability |
|---|---|---|---|---|---|---|---|---|
| IND | −5.71 | −1.76 | 3.95 | 3.74 | 1.98 | 3.53 | 5.18 | 68.24 |
| IND-LPC | −5.67 | −1.7 | 3.97 | 3.69 | 1.99 | 3.42 | 27.54 | 86.47 |
| IND-PA-PC | −5.68 | −1.75 | 3.93 | 3.72 | 1.97 | 3.51 | 23.13 | 110.82 |
| IND-SA-PC | −5.67 | −1.7 | 3.97 | 3.69 | 1.99 | 3.42 | 19.25 | 113.77 |
| PA-IND-PC | −5.69 | −1.72 | 3.97 | 3.71 | 1.99 | 3.46 | 16.53 | 110.79 |
| SA-IND-PC | −5.66 | −1.69 | 3.97 | 3.68 | 1.99 | 3.40 | 19.56 | 113.79 |
| IND-OA-PC | −5.69 | −1.60 | 4.09 | 3.65 | 2.05 | 3.25 | 8.53 | 113.25 |
| OA-IND-PC | −5.58 | −1.82 | 3.76 | 3.70 | 1.88 | 3.64 | 9.12 | 113.21 |
Abbreviations: IND, indomethacin; IND-LPC,1-indomethacinoyl-2-hydroxy-sn-glycero-3-phosphocholine; IND-PA-PC, 1-indomethacinoyl-2-palmitoyl-sn-glycero-3-phosphocholine; IND-SA-PC, 1-indomethacinoyl-2-stearoyl-sn-glycero-3-phosphocholine; IND-OA-PC, 1-indomethacinoyl-2-oleoyl-sn-glycero-3-phosphocholine; PA-IND-PC, 1-palmitoyl-2-indomethacinoyl-sn-glycero-3-phosphocholine; SA-IND-PC, 1-stearoyl-2-indomethacinoyl-sn-glycero-3-phosphocholine; OA-IND-PC, 1-oleoyl-2-indomethacinoyl-sn-glycero-3-phosphocholine; EHOMO and ELUMO, HOMO and LUMO energy; ΔE, Energy gap; χ, absolute electronegativity; ɳ, absolute hardness; ω, electrophilicity index.