Structure-aromaticity-spectroscopy relationship in conjugated polymers

In this study, an effort has been made to analyze the aromaticity of oligomers phenylenes and thiophenes, with presence absence linkers using Nucleus-Independent Chemical Shift (NICS) as a descriptor. The relation between HOMO–LUMO gaps, reorganization excitation energies respective NICS values employed develop structure-aromaticity-conjugation spectroscopy relationship (SACSR). Results show that gaps/excitation various model systems exhibit linear relationships inverse values, indicating possible existence SACSR.