Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach
© 2022 Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 43(2022), 30 vom: 15. Nov., Seite 2001-2008 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2022
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article DFT and TD-DFT absorption spectra of polymers conductive polymers embedding approaches |
| Résumé: | © 2022 Wiley Periodicals LLC. The absorption spectra of polymers derived from ortho, meta and para phenylenediamines (o-PDA, m-PDA and p-PDA) have been simulated combining periodic density functional theory (DFT) calculations with time-dependent DFT simulations. These latter have been carried out on finite clusters embedded in a set of point charges devised to exactly reproduce the electrostatic potential of the periodic chains. The results are compared with those obtained for solvated o-PDA, m-PDA and p-PDA oligomers of increasing sizes extracted from the periodic structures. The electronic transitions involved have been investigated by a qualitative analysis based on isodensity maps completed by a quantitative analysis based on the density-based index (DCT ). For poly-(o)- and poly-(p)- phenylenediamines the agreement with the experimental data is achieved already by modeling solvated dimers whereas the inclusion of long-range electrostatic effects is mandatory for poly-(m)-phenylenediamine highlighting the importance of an accurate treatment of the electrostatic environment when a finite cluster approach is considered |
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| Description: | Date Revised 10.10.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26955 |