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- Title
Structure-aromaticity-spectroscopy relationship in conjugated polymers.
- Authors
Karuppusamy, Masiyappan; Panneer, Shyam Vinod Kumar; Jennifer G, Abigail; Varathan, Elumalai; Ravva, Mahesh Kumar; Subramanian, Venkatesan
- 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.
- Subjects
CONJUGATED polymers; REORGANIZATION energy; AROMATICITY; LINEAR systems; THIOPHENES; OLIGOMERS
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, Vol 142, Issue 5, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-023-02989-8