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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28110%2F24%3A63579120" target="_blank" >RIV/70883521:28110/24:63579120 - isvavai.cz</a>

Výsledek na webu

<a href="https://onlinelibrary.wiley.com/doi/10.1002/jcc.27336" target="_blank" >https://onlinelibrary.wiley.com/doi/10.1002/jcc.27336</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.27336" target="_blank" >10.1002/jcc.27336</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.Substituted terthiophene compounds from the perspective of amphiphilic chromophores attract interest of their self-assembly into supramolecular architectures. This work aimed at the simulation of spectral properties of terthiophene with oligo(ethylene oxide) substituents by the methods of theoretical chemistry, especially density functional theory and molecular dynamics. image

Název v anglickém jazyce

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

Popis výsledku anglicky

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.Substituted terthiophene compounds from the perspective of amphiphilic chromophores attract interest of their self-assembly into supramolecular architectures. This work aimed at the simulation of spectral properties of terthiophene with oligo(ethylene oxide) substituents by the methods of theoretical chemistry, especially density functional theory and molecular dynamics. image

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

1096-987X

Svazek periodika

45

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

1404-1418

Kód UT WoS článku

001177286000001

EID výsledku v databázi Scopus

2-s2.0-85186910326