Abstract
We discuss the Jahn–Teller effect and possible superconductivity in negatively charged [18]annulene, (CH)18, which is an interesting molecular system with a highly symmetric D6h geometry in the neutral state. Electron–phonon coupling constants in model one-dimensional crystals of (CH)18−, (CH)183−, (CD)18−, and (CD)183− are calculated and analyzed using the B3LYP density functional method of Becke and Lee, Yang, and Parr. The lowest two frequency modes (116 cm−1 and 405 cm−1) causing distortions of the C–C framework of [18]annulene and the highest frequency mode (3201 cm−1) of C–H stretching appear to give significant electron–phonon coupling constants. The computed coupling constants of the monoanion are larger than those of the trianion. Possible preconditions under which idealized one-dimensional crystals of (CH)18− and (CH)183− can exhibit superconductivity at finite temperature are considered.
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