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Structure and Spectral Properties of Truxene Dye S5
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2012 (English)In: Optics and Spectroscopy, ISSN 0030-400X, E-ISSN 1562-6911, Vol. 112, no 2, 168-174 p.Article in journal (Refereed) Published
Abstract [en]

On the ground of functional theory with the B3LYP and BMK functionals, we have studied the structure and optical properties of a truxene dye sensitizer S5 for photoelectric transducers. Based on the calculations of the vertical excitations energy of the dye molecule and accounting the influence of the solvent, we have revealed a positive solvatochromic effect that is weak compared to results obtained in the vacuum approximation. We have studied new features describing stabilization of the planar structure of the cyanothiophene-acrylic fragment of the S5 dye.

Place, publisher, year, edition, pages
2012. Vol. 112, no 2, 168-174 p.
Keyword [en]
Sensitized Solar-Cells, Electron-Density, Organic-Dyes, Energy, Bond
National Category
Chemical Sciences Biological Sciences
Identifiers
URN: urn:nbn:se:kth:diva-95272DOI: 10.1134/S0030400X12020063ISI: 000303154300004Scopus ID: 2-s2.0-84863360640OAI: oai:DiVA.org:kth-95272DiVA: diva2:527516
Note

QC 20120521

Available from: 2012-05-21 Created: 2012-05-21 Last updated: 2017-12-07Bibliographically approved

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