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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2024

Confidentiality

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

Name of the periodical

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

1096-987X

Volume of the periodical

45

Issue of the periodical within the volume

16

Country of publishing house

US - UNITED STATES

Number of pages

15

Pages from-to

1404-1418

UT code for WoS article

001177286000001

EID of the result in the Scopus database

2-s2.0-85186910326