Abstract:A new π‐stacked compound, 1,8‐bis(2′,5′‐dimethoxy‐4′‐methyl‐[1,1 ′‐biphenyl]‐4‐yl)naphthalene (1) has been synthesized and characterized as a precursor molecule of monocationic mixed‐valence system (MVS). Cyclic and differential pulse voltammograms reveal that the ΔE°ox value between two sequential oxidation potentials is 163 mV. The three‐dimensional geometries of 1, 1•+, and 12+ were obtained via using density functional theory (DFT) calculations with a range‐separated hybrid functional and dispersion correct… Show more
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