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The second‐order nonlinear optical (NLO) properties of the Cp*Co(C2H5)2C2B4H3‐expanded (metallo)porphyrins (Cp* = C5Me5) have been investigated by using ab inito RHF and density functional theory (DFT) methods. The investigation shows that the compound with expand porphyrin possesses remarkable large molecular hyperpolarizability βtot value, ∼414.1 × 10−30 esu (at LC‐ωPBE level), and might be an excellent...