Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study

Wasim, Fatima; Kosar, Naveen; Mahmood, Tariq; Ayub, Khurshid

doi:10.1007/s00894-018-3843-0

Cited by 30 publications

(8 citation statements)

References 48 publications

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“…They include boron-doped diamond (BDD), [25d] BDD networks (Figure 8C), [25d] carbon nanofiber (CNF)-coated BDD hybrid film (CNF/BDD) (Figure 8D), [25c] phosphorus-doped nanocrystalline diamond, [51a] graphite@nitrogen-doped diamond nano needle [85] graphene, [86] carbon nanofiber (CNF), [87] carbon nanotube (CNT), [86] diamond, [86] diamond-like carbon (DLC), [88] CNT/graphene, [89] CoTe 2 , [90] β-Co(OH) 2 , [91] FeCl 3 , [92] MnO 2 , [93] NiO, [94] TiC, [95] CuS, [96] polyaniline (PANI), [97] poly(3,4-ethylenedioxythiophene) (PEDOT), [98] and polypyrrole (PPy). [99] Image for graphene oxide: Reproduced with permission. [85] Copyright 2016, Elsevier.…”

Section: Carbon Materialsmentioning

confidence: 99%

Electrochemical Capacitors with Confined Redox Electrolytes and Porous Electrodes

Yang

Zhang

et al. 2022

Advanced Materials

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Electrochemical capacitors (ECs), including electrical‐double‐layer capacitors and pseudocapacitors, feature high power densities but low energy densities. To improve the energy densities of ECs, redox electrolyte‐enhanced ECs (R‐ECs) or supercapbatteries are designed through employing confined soluble redox electrolytes and porous electrodes. In R‐ECs the energy storage is based on diffusion‐controlled faradaic processes of confined redox electrolytes at the surface of a porous electrode, which thus take the merits of high power densities of ECs and high energy densities of batteries. In the past few years, there has been great progress in the development of this energy storage technology, particularly in the design and synthesis of novel redox electrolytes and porous electrodes, as well as the configurations of new devices. Herein, a full‐screen picture of the fundamentals and the state‐of‐art progress of R‐ECs are given together with a discussion and outlines about the challenges and future perspectives of R‐ECs. The strategies to improve the performance of R‐ECs are highlighted from the aspects of their capacitances and capacitance retention, power densities, and energy densities. The insight into the philosophies behind these strategies will be favorable to promote the R‐EC technology toward practical applications of supercapacitors in different fields.

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Section: Carbon Materialsmentioning

confidence: 99%

Electrochemical Capacitors with Confined Redox Electrolytes and Porous Electrodes

Yang

Zhang

et al. 2022

Advanced Materials

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“…Wasim et al 49 explored the sensing ability of PPy for oxy-nitrogen analytes via DFT studies using B3LYP-CP/6-31G(d) and B3LYP/6-31G(d) levels and compared with the M05-2X/aug-cc-pVDZ method (Fig. 9).…”

Section: Computational Studies On Polypyrrole (Ppy)mentioning

confidence: 99%

Theoretical studies of conducting polymers: a mini review

2022

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“…UV-VIS absorption analysis is performed by using the TD-DFT method to get an insight into electronic excitation that occurs from a lower energy state to a higher energy state [52]. UV-VIS spectra of the parent compound (1) and substituted compounds (1a-2f and 2a-2f) are given in Figure 5.…”

Section: Uv-vis Absorption Analysismentioning

confidence: 99%

N-Arylation of Protected and Unprotected 5-Bromo-2-aminobenzimidazole as Organic Material: Non-Linear Optical (NLO) Properties and Structural Feature Determination through Computational Approach

et al. 2021

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The interest in the NLO response of organic compounds is growing rapidly, due to the ease of synthesis, availability, and low loss. Here, in this study, Cu(II)-catalyzed selective N-arylation of 2-aminobenzimidazoles derivatives were achieved in the presence of different bases Et3N/TMEDA, solvents DCM/MeOH/H2O, and various aryl boronic acids under open atmospheric conditions. Two different copper-catalyzed pathways were selected for N-arylation in the presence of active nucleophilic sites, providing a unique tool for the preparation of NLO materials, C-NH (aryl) derivatives of 2-aminobenzimidazoles with protection and without protection of NH2 group. In addition to NMR analysis, all synthesized derivatives (1a–1f and 2a–2f) of 5-bromo-2-aminobenzimidazole (1) were computed for their non-linear optical (NLO) properties and reactivity descriptor parameters. Frontier molecular orbital (FMO) analysis was performed to get information about the electronic properties and reactivity of synthesized compounds.

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Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study

Cited by 30 publications

References 48 publications

Electrochemical Capacitors with Confined Redox Electrolytes and Porous Electrodes

Electrochemical Capacitors with Confined Redox Electrolytes and Porous Electrodes

Theoretical studies of conducting polymers: a mini review

N-Arylation of Protected and Unprotected 5-Bromo-2-aminobenzimidazole as Organic Material: Non-Linear Optical (NLO) Properties and Structural Feature Determination through Computational Approach

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