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Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry

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dc.title Study of absorption and emission spectra of substituted terthiophene compounds by methods of theoretical chemistry en
dc.contributor.author Kužela, Tomáš
dc.contributor.author Bondarev, Dmitrij
dc.contributor.author Kutálková, Eva
dc.contributor.author Benková, Zuzana
dc.contributor.author Hrnčiřík, Josef
dc.contributor.author Ingr, Marek
dc.relation.ispartof Journal of Computational Chemistry
dc.identifier.issn 0192-8651 Scopus Sources, Sherpa/RoMEO, JCR
dc.identifier.issn 1096-987X Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2024
dc.type article
dc.language.iso en
dc.publisher Wiley
dc.identifier.doi 10.1002/jcc.27336
dc.relation.uri https://onlinelibrary.wiley.com/doi/10.1002/jcc.27336
dc.relation.uri https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.27336
dc.subject density functional theory en
dc.subject molecular dynamics en
dc.subject self-assembly en
dc.subject terthiophene en
dc.subject UV/vis spectrum en
dc.description.abstract Terthiophene derivatives attract interest due to their prospective applications in optoelectronic or sensor devices. Due to their nontoxicity they can be considered as suitable candidates in biological applications. Supramolecular organization of the matter is one of the most interesting topics in contemporary materials science. Amphiphilic chromophores based on substituted terthiophenes are capable of self-assembly into supramolecular architectures. In this work, we aim at simulation of the spectral properties of terthiophene with oligo(ethylene oxide) substituents by the methods of quantum chemistry and molecular dynamics (MD). The potential energy surface (PES) of this molecule was determined by the methods of density functional theory (DFT) for the ground state and time-dependent density-functional theory (TD-DFT) for the excited state. MD simulations in water than revealed the most frequented molecular conformations in both these states. Absorption and fluorescence spectra were determined for all these conformations, including the surrounding water molecules, using TD-DFT and averaged over the conformation space to obtain the final absorption and fluorescence spectrum. The calculated spectra were compared with their experimental counterparts and the differences were discussed in context of the supramolecular structure revealed by confocal microscopy. In spite of its simplicity, this approach provides a satisfactory approximation of absorption and fluorescent spectra of these molecules obtained by computational methods. en
utb.faculty Faculty of Technology
dc.identifier.uri http://hdl.handle.net/10563/1011961
utb.identifier.scopus 2-s2.0-85186910326
utb.identifier.wok 001177286000001
utb.identifier.pubmed 38436207
utb.identifier.coden JCCHD
utb.source j-scopus
dc.date.accessioned 2024-04-17T13:13:04Z
dc.date.available 2024-04-17T13:13:04Z
dc.description.sponsorship Tomas Bata University in Zlín, TBU, (IGA/FT/2023/006); Ministerstvo Školství, Mládeže a Tělovýchovy, MŠMT
dc.description.sponsorship Tomas Bata University in Zlin
utb.ou Department of Physics and Materials Engineering
utb.contributor.internalauthor Kužela, Tomáš
utb.contributor.internalauthor Kutálková, Eva
utb.contributor.internalauthor Hrnčiřík, Josef
utb.contributor.internalauthor Ingr, Marek
utb.fulltext.affiliation Tomáš Kužela a, Dmitrij Bondarev b, Eva Kutálková a, Zuzana Benková b, Josef Hrnčiřík a , Marek Ingr a a Faculty of Technology, Department of Physics and Materials Engineering, Tomas Bata University in Zlín, Zlín, Czech Republic b Polymer Institute, Slovak Academy of Sciences, Bratislava, Slovakia
utb.fulltext.dates Issue Online: 29 April 2024 Version of Record online: 04 March 2024 Manuscript accepted: 19 February 2024 Manuscript revised: 16 January 2024 Manuscript received: 30 September 2023
utb.fulltext.sponsorship This work was supported by the Tomas Bata University in Zlín project [grant no. IGA/FT/2023/006].
utb.fulltext.sponsorship We thank Dr. Pavel Šácha for his kind help with LSCM experiments. Computational resources were provided by the e‐INFRA CZ project (ID:90254), supported by the Ministry of Education, Youth and Sports of the Czech Republic.
utb.wos.affiliation [Kuzela, Tomas; Kutalkova, Eva; Hrncirik, Josef; Ingr, Marek] Tomas Bata Univ Zlin, Fac Technol, Dept Phys & Mat Engn, Zlin, Czech Republic; [Bondarev, Dmitrij; Benkova, Zuzana] Slovak Acad Sci, Polymer Inst, Bratislava, Slovakia; [Kuzela, Tomas] Tomas Bata Univ Zlin, Fac Technol, Dept Phys & Mat Engn, Nam TG Masaryka 275, Zlin 76001, Czech Republic
utb.scopus.affiliation Faculty of Technology, Department of Physics and Materials Engineering, Tomas Bata University in Zlín, Zlín, Czech Republic; Polymer Institute, Slovak Academy of Sciences, Bratislava, Slovakia
utb.fulltext.projects IGA/FT/2023/006
utb.fulltext.projects 90254
utb.fulltext.faculty Faculty of Technology
utb.fulltext.ou Department of Physics and Materials Engineering
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