Abstract

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

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