Abstract
Self-assemblies of 2-hydroxy-1,4-naphthoquinone (HNQ) have been investigated using the (HNQ)n (n=1–4) series as modeled systems employing ab initio Hartree–Fock calculations. The energetics and charge distribution in these molecular systems are presented. As revealed from the electron density in the highest occupied molecular orbital of the lowest energy conformers of (HNQ)n (n=1–4) the charge ‘percolates’ to the end unit of the assembly. This has been supported by the molecular electrostatic potential topography.