Opto-electronic properties and molecular design of new materials based on pyrrole studied by DFT

Toufik, Hamid; Bouzzine, Si Mohamed; Ninis, Ouafae; Lamchouri, Fatima; Aberkane, M.; Hamidi, Mohamed; Bouachrine, Mohammed

doi:10.1007/s11164-011-0469-6

Cited by 10 publications

(3 citation statements)

References 54 publications

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“…Density functional theory is a general approach to study sensing ability of a polymer. Literature reveals that theoretical studies on sensing ability of polypyrrole with different analytes are mostly studied at B3LYP/6-31G(d) [40][41][42][43][44][45] . The choice of this method and basis set (level of theory) by the scientific community is perplexing (at least to some extent) because this level of theory is not well suited to study the non-bonding interactions 46 .…”

Section: Introductionmentioning

confidence: 99%

“…Literature reveals that theoretical studies on the sensing ability of polypyrrole towards different analytes are mostly performed at the B3LYP/6-31G(d) level. [40][41][42][43][44][45] The choice of this method and basis set (level of theory) by the scientific community is perplexing (at least to some extent) because this level of theory is not well suited to study the nonbonding interactions. 46 In non-polar systems, immediate charge fluctuations occur due to which dispersion forces arise.…”

Section: Introductionmentioning

confidence: 99%

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An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases

Wasim

Mahmood

Ayub

2016

Phys. Chem. Chem. Phys.

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Density functional theory (DFT) calculations have been performed to study the response of polypyrrole towards nitrate ions in gas and aqueous phases. First, an accurate estimate of interaction energies is obtained by methods calibrated against the gold standard CCSD(T) method. Then, a number of low cost DFT methods are also evaluated for their ability to accurately estimate the binding energies of polymer-nitrate complexes. The low cost methods evaluated here include dispersion corrected potential (DCP), Grimme's D3 correction, counterpoise correction of the B3LYP method, and Minnesota functionals (M05-2X). The interaction energies calculated using the counterpoise (CP) correction and DCP methods at the B3LYP level are in better agreement with the interaction energies calculated using the calibrated methods. The interaction energies of an infinite polymer (polypyrrole) with nitrate ions are calculated by a variety of low cost methods in order to find the associated errors. The electronic and spectroscopic properties of polypyrrole oligomers nPy (where n = 1-9) and nPy-NO3(-) complexes are calculated, and then extrapolated for an infinite polymer through a second degree polynomial fit. Charge analysis, frontier molecular orbital (FMO) analysis and density of state studies also reveal the sensing ability of polypyrrole towards nitrate ions. Interaction energies, charge analysis and density of states analyses illustrate that the response of polypyrrole towards nitrate ions is considerably reduced in the aqueous medium (compared to the gas phase).

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases

Wasim

Mahmood

Ayub

2016

Phys. Chem. Chem. Phys.

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“…*Values of electronic level energies en (eV) HOMO/LUMO band gap width EG /Ionization Potential / Electron Affinity, calculated for the optimized structures of oligofurans nFu (n=1to6), ** Values of same properties for oligopyrrole (6Py)[9] …”

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confidence: 99%

Spectroscopic analysis of polyfuran and theoretical investigation of electronic properties of oligofurans: Destined for the solar cell applications

Ninis¹,

Abarkan²,

Bouachrine

2014

2014 International Renewable and Sustainable Energy Conference (IRSEC)

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Polyfuran constitutes polymer belong the conjugated systems which have been pointed out functionalized properties in the electronic and optic fields. In the present paper, experiment and theoretical analysis on Polyfuran with his oligomers have been reported .The interpretation of the infrared and Raman spectra of Polyfuran is presented. In order to discuss the functional properties of oligofurans, we used Density Functional Theory methods and carried out DFT calculations to determinate their electronic, electrochemical and absorption properties. The efficient low band gap allows furanbased polymers to be promising organic materials in photovoltaic application, also the oxygen-based conjugated materials constitute more biodegradable conducting compounds especially for solar cells compared to Sulfur or Selenium.

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Effect of the alkyl chain length on the optoelectronic properties of organic dyes: theoretical approach

et al. 2020

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Opto-electronic properties and molecular design of new materials based on pyrrole studied by DFT

Cited by 10 publications

References 54 publications

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases

Spectroscopic analysis of polyfuran and theoretical investigation of electronic properties of oligofurans: Destined for the solar cell applications

Effect of the alkyl chain length on the optoelectronic properties of organic dyes: theoretical approach

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