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- W4320879166 abstract "PTB7-Th is an important donor copolymer used in construction of many organic devices and other industrial applications. In this work, we investigate the structure and energetics of PTB7-Th. We employ density functional theory (DFT) (B3LYP), dispersion corrected DFT (B3LYP-D3) and long-range corrected DFT (CAM-B3LYP, LC-BLYP, and ωB97xD) to analyze the conformational structures and their corresponding energies to determine the lowest energy state of PTB7-Th. The role of the alkane side chains is carefully investigated. Our findings indicate that, when branched ethylhexyl side chains are present, the lowest energy structure of PTB7-Th has fluorine in the same plane and the same side as the double bonded oxygen in the TT-CF part of the monomer and S-C-C-S dihedral angles along the chain backbone are cis-like having values in the range of 20-30 degrees in most cases. Without these side chains the polymer, not unexpectedly, has many near conformational degeneracies." @default.
- W4320879166 created "2023-02-16" @default.
- W4320879166 creator A5019654694 @default.
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- W4320879166 date "2023-02-16" @default.
- W4320879166 modified "2023-09-27" @default.
- W4320879166 title "The Most Stable Structure of PTB7-Th: DFT Conformational Analysis" @default.
- W4320879166 doi "https://doi.org/10.20944/preprints202302.0270.v1" @default.
- W4320879166 hasPublicationYear "2023" @default.
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