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. 2023 Aug 24;9(9):e19384. doi: 10.1016/j.heliyon.2023.e19384

Table 4.

Reactivity and polarity parameters of the acid dimers calculated at the B3LYP/6-311G level.

Compound EHOMO (eV) ELUMO (eV) ΔE (eV) Dipole moment (Debye) I·P (eV) E.A (eV) Isotropic polarizability (Bohr**3)
n In IIn In IIn In IIn In IIn In IIn In IIn In IIn
3 −7.156 −7.062 −1.988 −1.951 5.168 5.111 2.8528 0.2765 7.156 7.062 1.988 1.951 333.35 320.86
7 −7.154 −7.059 −1.984 −1.949 5.170 5.110 2.772 0.1916 7.154 7.059 1.984 1.949 428.66 415.17
13 −7.153 −7.058 −1.984 −1.948 5.169 5.110 2.7304 0.1702 7.153 7.058 1.984 1.948 570.26 556.15