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The design of stable organic electrides with high nonlinear optical (NLO) properties is a challenge in organic and materials chemistry. Here we theoretically design of a novel organic molecular electride model, Li+(C20H15Li5)e−, by modifying the lithiation and Li‐doping based on dodecahedrane (C20H20). Its electride characteristic is verified by the quantum theory of atoms in molecules and electron...
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