Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study

Abstract

ABSTRACT In this manuscript, the potential utility of 6CF macrocyclic oligofuran is theoretically investigated to create novel nanotubes. The energetic, electronic, structural and topological properties of π-stacked systems are examined at B3LYP/6-31 + G(d), wB97XD/6-31 + G(d) and M06-2X/6-31 + G(d) levels of theory. The findings indicate that the self-assembly of 6CF macrocyclic oligofurans can be considered to create organic nanotubes through π–π stacking. The strength and nature of π-π interactions are examined using the atoms in molecules (AIM) approach. Meaningful relationships are obtained between stability, electronic properties and the number of stacked π-conjugated macrocyclic oligofurans. The stability and polarisability of π-stacked systems are amplified by increasing number of macrocycles. Reverse behaviours are found for the values of band gap, electronic chemical potential and first ionisation energy.