Effect of heteroatoms on structural, electronic and spectroscopic properties of polyfuran, polythiophene and polypyrrole: A hybrid DFT approach

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F23%3A00372320" target="_blank" >RIV/68407700:21220/23:00372320 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.molstruc.2022.134484" target="_blank" >https://doi.org/10.1016/j.molstruc.2022.134484</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2022.134484" target="_blank" >10.1016/j.molstruc.2022.134484</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Effect of heteroatoms on structural, electronic and spectroscopic properties of polyfuran, polythiophene and polypyrrole: A hybrid DFT approach

Popis výsledku v původním jazyce

In the present manuscript a brief discussion about the new generation of plastic or polymer also called materials of 21st century was conducted. A comparative study of the structural, electronic and spectro-scopic properties of the three heterocyclic polymers polypyrrole, polythiophene and polyfuran in neutral form of particular interest has been carried out using the result of Density Function Theory B3LYP/6-31G (d, p) methods. Also how theoretical methods utilizing quantum chemical calculations can be em-ployed to study various properties of these new generation polymers and what information's can be drawn from them about their structural and electronic properties has been discussed. Our major concern is to study the effect of heteroatom i-e O, N, S on electronic, structural and spectroscopic properties of Furans, Pyrrole and Thiophenes. For this purpose, the important structural properties (geometric parame-ters, charge analysis) spectroscopic properties (vibrational and VU-vis spectra's) and electronic properties (HOMO, LUMO and band gap) of these polymers are compared. The calculated trend in the values of different properties (electronic, structural and spectroscopic) of the polymers is an excellence agreement with available experimental values. The theoretical calculation predicted the order of more attraction as polythiophene (PTh) > polyfuran (PF) > polypyrrole (PPy) from optimized geometric parameters, the Spectroscopic study predict that the Amax absorption shown in the order of PTh > PF > PPy, the HOMO, LUMO and band gap calculation also go side by side with the result obtained from structural and spec-troscopic properties calculation (c) 2022 Elsevier B.V. All rights reserved.

Název v anglickém jazyce

Effect of heteroatoms on structural, electronic and spectroscopic properties of polyfuran, polythiophene and polypyrrole: A hybrid DFT approach

Popis výsledku anglicky

In the present manuscript a brief discussion about the new generation of plastic or polymer also called materials of 21st century was conducted. A comparative study of the structural, electronic and spectro-scopic properties of the three heterocyclic polymers polypyrrole, polythiophene and polyfuran in neutral form of particular interest has been carried out using the result of Density Function Theory B3LYP/6-31G (d, p) methods. Also how theoretical methods utilizing quantum chemical calculations can be em-ployed to study various properties of these new generation polymers and what information's can be drawn from them about their structural and electronic properties has been discussed. Our major concern is to study the effect of heteroatom i-e O, N, S on electronic, structural and spectroscopic properties of Furans, Pyrrole and Thiophenes. For this purpose, the important structural properties (geometric parame-ters, charge analysis) spectroscopic properties (vibrational and VU-vis spectra's) and electronic properties (HOMO, LUMO and band gap) of these polymers are compared. The calculated trend in the values of different properties (electronic, structural and spectroscopic) of the polymers is an excellence agreement with available experimental values. The theoretical calculation predicted the order of more attraction as polythiophene (PTh) > polyfuran (PF) > polypyrrole (PPy) from optimized geometric parameters, the Spectroscopic study predict that the Amax absorption shown in the order of PTh > PF > PPy, the HOMO, LUMO and band gap calculation also go side by side with the result obtained from structural and spec-troscopic properties calculation (c) 2022 Elsevier B.V. All rights reserved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10404 - Polymer science

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Svazek periodika

1274

Číslo periodika v rámci svazku

February

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

000905164900012

EID výsledku v databázi Scopus

2-s2.0-85141920744