Efficient charge transport via limited π–π interactions between naphthyl carbon atoms in a metal–organic framework

Abstract

A novel metal–organic framework based on naphthalenediimide derivatives was synthesized, featuring ONDI²⁻ ligands arranged in a slipped stacking pattern that forms H-aggregates with limited π–π interactions between two pairs of adjacent naphthyl carbon atoms. The compound demonstrates typical semiconductive behavior, with a conductivity of 3.1 × 10⁻⁷ S cm⁻¹ at 30 °C. Density functional theory calculations suggest that the two pairs of naphthyl carbon atoms serve as the fundamental units for fabricating efficient charge transport paths, significantly contributing to the observed conductivity.