التفاصيل البيبلوغرافية
| العنوان: |
Structure-aromaticity-spectroscopy relationship in conjugated polymers. |
| المؤلفون: |
Karuppusamy, Masiyappan, Panneer, Shyam Vinod Kumar, Jennifer G, Abigail, Varathan, Elumalai, Ravva, Mahesh Kumar, Subramanian, Venkatesan |
| المصدر: |
Theoretical Chemistry Accounts: Theory, Computation, & Modeling; May2023, Vol. 142 Issue 5, p1-18, 18p |
| مصطلحات موضوعية: |
CONJUGATED polymers, REORGANIZATION energy, AROMATICITY, LINEAR systems, THIOPHENES, OLIGOMERS |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
