Computational Analysis of Biosourced π-conjugated Polymers using Molecular Orbitals
Advisor(s)
Dr. Trilisa M. Perrine
Confirmation
1
Document Type
Poster
Location
ONU McIntosh Center; Activities Room
Start Date
24-4-2026 10:00 AM
End Date
24-4-2026 10:50 AM
Abstract
Sustainable π-conjugated materials derived from renewable resources are of growing interest for organic electronic applications. Building upon prior work [1] on biosourced furan-based polymers, we investigated the electronic properties of three furan-based precursor molecules: PBFI, PBFA, and BFTTz. Using WebMO in conjunction with Q-Chem, we optimized molecular geometries and analyzed molecular orbitals to evaluate how orientation, symmetry, and structural modifications influence frontier orbital energies (HOMO-LUMO).
Our results reveal that electronic properties are strongly governed by conformational and substituent effects. BFTTz exhibited HOMO-LUMO gaps of 3.37-3.40 eV, with the lowest energy configuration corresponding to a symmetry of C2h. PFBI displayed larger gaps of 3.5-3.8 eV, suggesting reduced conjugation due primarily to steric hindrance. PBFA showed the smallest gaps of 3.1-3.2 eV, giving it the best conjugation with its relatively flat configuration. This data suggests that PBFA would be the most effective polymer of these three to use in organic electronic applications.
These results align with experimental trends reported in the literature, where PBFA-based polymers exhibit favorable electronic properties for applications such as hole transport layers in organic photovoltaics. Overall, our study demonstrates how computational methods can be used to predict structure-property relationships and guide the design/development of sustainable conjugated materials.
Recommended Citation
Hammer, Elizabeth L.; Myers, Anna G.; and Perrine, Trilisa M., "Computational Analysis of Biosourced π-conjugated Polymers using Molecular Orbitals" (2026). ONU Student Research Colloquium. 2.
https://digitalcommons.onu.edu/student_research_colloquium/2026/Posters/2
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Computational Analysis of Biosourced π-conjugated Polymers using Molecular Orbitals
ONU McIntosh Center; Activities Room
Sustainable π-conjugated materials derived from renewable resources are of growing interest for organic electronic applications. Building upon prior work [1] on biosourced furan-based polymers, we investigated the electronic properties of three furan-based precursor molecules: PBFI, PBFA, and BFTTz. Using WebMO in conjunction with Q-Chem, we optimized molecular geometries and analyzed molecular orbitals to evaluate how orientation, symmetry, and structural modifications influence frontier orbital energies (HOMO-LUMO).
Our results reveal that electronic properties are strongly governed by conformational and substituent effects. BFTTz exhibited HOMO-LUMO gaps of 3.37-3.40 eV, with the lowest energy configuration corresponding to a symmetry of C2h. PFBI displayed larger gaps of 3.5-3.8 eV, suggesting reduced conjugation due primarily to steric hindrance. PBFA showed the smallest gaps of 3.1-3.2 eV, giving it the best conjugation with its relatively flat configuration. This data suggests that PBFA would be the most effective polymer of these three to use in organic electronic applications.
These results align with experimental trends reported in the literature, where PBFA-based polymers exhibit favorable electronic properties for applications such as hole transport layers in organic photovoltaics. Overall, our study demonstrates how computational methods can be used to predict structure-property relationships and guide the design/development of sustainable conjugated materials.