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Frontier molecular orbitals and electrostatic potentials (ESPs) of compounds 6a (R = Ph): HOMO (a), LUMO (b), and ESP (c); 6h (R = m-Cl Ph): HOMO (d), LUMO (e), and ESP (f); 6i (R = p-Cl Ph): HOMO (g), LUMO (h), and ESP (i); 6j (R = m, p-Cl Ph): HOMO (j), LUMO (k), and ESP (l).
