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. 2022 Nov 3;10:1053532. doi: 10.3389/fchem.2022.1053532

TABLE 6.

Quantum chemical descriptors of the ligand and its metal complexes.

Cpds E HOMO E LUMO E g (eV) µ ƞ σ ω Nu Dipole moment
H3L −5.960 −2.126 3.834 −4.043 1.917 0.261 4.264 0.235 5.864
1 −6.364 −2.362 4.002 −4.363 2.001 0.250 4.756 0.210 14.413
2 −6.571 −3.299 3.272 −4.935 1.636 0.306 7.445 0.134 19.043
3 −6.303 −2.634 3.669 −4.468 1.834 0.273 5.441 0.184 20.777

Cpds, compounds; EH, HOMO energy; EL, LUMO energy and Eg = HOMO-LUMO band gap energy.