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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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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

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OECD FORD branch

10404 - Polymer science

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

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

Name of the periodical

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Volume of the periodical

1274

Issue of the periodical within the volume

February

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

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UT code for WoS article

000905164900012

EID of the result in the Scopus database

2-s2.0-85141920744