Stability and electronic properties of binary systems involving hydrogen and halogen bonded [12]cyclacenes: a DFT study

Abstract

The [n]cyclacene as a class of aromatic nanobelts can be considered for synthesizing new compounds. Here, the binary systems involving hydrogen and halogen bonded [12]cyclacenes are investigated at M06-2X/6-311++G(d,p) level of theory. The calculations are performed in gas phase and in water and acetone solvents. Because of their opportunities for the various applications in materials science, some electronic properties such as HOMO–LUMO gap, electronic chemical potential, first ionization energy, electron affinity, electrophilicity index, chemical hardness, and softness are examined. The role of hydrogen and halogen bonds on stability of dyads is also studied by atoms in molecules (AIM) theory.