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231226s2022 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26955
|2 doi
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|a pubmed24n1142.xml
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|a DE-627
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|a eng
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|a Luise, Davide
|e verfasserin
|4 aut
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|a Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach
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|c 2022
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 10.10.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a 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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|a Journal Article
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|a DFT and TD-DFT
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|a absorption spectra of polymers
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|a conductive polymers
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|a embedding approaches
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|a D'Alterio, Massimo Christian
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Talarico, Giovanni
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ciofini, Ilaria
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Labat, Frédéric
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 30 vom: 15. Nov., Seite 2001-2008
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:43
|g year:2022
|g number:30
|g day:15
|g month:11
|g pages:2001-2008
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|u http://dx.doi.org/10.1002/jcc.26955
|3 Volltext
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