New insights into carbon dioxide interactions with benzimidazole-linked polymers

Altarawneh, Suha; Behera, Swayamprabha; Jena, P.; El‐Kaderi, Hani M.

doi:10.1039/c3cc45901b

Cited by 50 publications

(60 citation statements)

References 19 publications

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“…However, the polymer P(PIOH-IPI) has a sharp weight loss around 100 °C, which can be attributed to the presence of water molecules coordinated to the OH-sites in the polymer chain. This assumption was supported by the elemental analysis results, which indicated the coordination of at least two water molecules to the polymer chain [22,23].…”

Section: Results and Discussion Synthesis And Characterization And Physupporting

confidence: 67%

Investigation of the Electronic and pH-Sensing properties of Hydroxyl-Functionalized Imine-Linked Polymers via the UV-vis Absorption Spectra and the Density Functional Theory (DFT) Calculations

Aljaafreh

Altarawneh

Alomari

et al. 2017

J. Pure App. Chem. Res.

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In this report, a synergetic computational and experimental studies were demonstrated on examples of poly-imine polymers; P(PI-IPI) and P(PIOH-IPI) to explore the role of hydroxyl substituent on their sensing and electronic properties. The polymer P(PIOH-IPI) bearing the OH-group on the ortho-position to the imine-bond, while the structure of the polymer P(PI-IPI) reveal the imine-bond only. The sensing property of the polymers was investigated via the UV-vis absorption in different solvents, acidic and basic solutions. Both polymers have shown significant sensing behavior in the acidic medium, while unpronounced behavior was noticed in the case of the polymer P(PI-IPI) in basic medium. Upon the incorporation of the OH-group, the polymer P(PIOH-IPI) has indistinguishable sensing behavior, a similar blue-shift in the acidic and basic medium, which can be attributed to the presence and the position of OH-group. The optical band gap of the polymers was determined experimentally and theoretically from the UV-vis absorption spectra and DFT calculations in the DMSO solvent. Other factors that affect the band gap values such as the structural conformation and length of conjugation were explored theoretically. In general, as the length of the optimized chain increased, the spectrum is red-shifted and the band gap decreased, which is attributed to the possible loss of chain planarity and conjugation beyond the monomer structure. Interestingly, the UV-vis spectra of the monomer-optimized structures were in a good match with the experimental UV-vis spectra. However, the band gap difference can be attributed to the method of band gap determination.Key word: Sensing, Functionalization, conformation, Length of conjugation, DFT, UV-vis INTRODUCTIONImine-linked polymers (ILPs) are organic conjugated polymers that gained significant importance due to their vital applications in the fields of catalysis, sensing, gas sorption, electronic and optoelectronic devices, sensors and other more applications [1][2][3][4][5][6][7]. The multifunctional properties of ILPs are related to their selective structural design which, exhibit an extended conjugated backbone accessible for functionalization and free nitrogen sites available for protonation and metal ion-coordination [3,8,9].As example, ILPs-based polymers such as C3v-POF and Th-POF were synthesized as Cu-and Ir-coordinated polymers and used as catalysts in the hydrogenation and cyclopropanation reactions, while other ILPs were used as Suzuki coupling catalysts [9][10][11].

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Section: Results and Discussion Synthesis And Characterization And Physupporting

confidence: 67%

Investigation of the Electronic and pH-Sensing properties of Hydroxyl-Functionalized Imine-Linked Polymers via the UV-vis Absorption Spectra and the Density Functional Theory (DFT) Calculations

Aljaafreh

Altarawneh

Alomari

et al. 2017

J. Pure App. Chem. Res.

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“…Moreover, in the same study when different gases are compared, similar behavior is also observed on the binding energy vs sorption performance relation. In a different study again by Altarawneh, Q st for CO 2 was calculated via virial method and compared with the estimated binding energies via DFT calculations. Authors reported on the Q st as it has the highest value at zero coverage then start to drop as the sorption continues.…”

Section: Resultsmentioning

confidence: 99%

Molecular Insights into Benzimidazole‐Linked Polymer Interactions with Carbon Dioxide and Nitrogen

Aparício

Yavuz

2018

ChemistrySelect

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Investigation of the binding affinity gases on porous adsorbents are important for establishing understanding of effective carbon dioxide adsorption and design target specific sorbents for capturing hazardous gases for environmental protection and fuel upgrading. A density functional theory (DFT) study that highlights the impact of benzimidazole‐linked polymer structure design has been conducted to explain the molecular and electronic structure, investigate the interaction sites and elucidate the experimental results on carbon dioxide and nitrogen sorption on these porous structures. DFT calculations were used to infer the strength of the polymer – gas interaction modes as well as to quantify short‐range interactions between the polymer – gas via topological characteristics analysis of intermolecular forces. Obtained results shed light on the carbon dioxide and nitrogen affinity as well as the selectivity during the adsorption process, and yet conclusions were attained on the characteristics of the adsorption type and mechanism in this study.

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“…The binding affinity of CO 2 to the azo group was compared to the affinity for N 2 to the azo group using an azobenzene model. Electrostatic interactions between the N of the ring and the CO 2 molecule were designated as dipole-quadrupole and dipole-induced dipole interactions (Vogiatzis et al, 2009;Altarawneh et al, 2014).…”

Section: Cofs Which Utilize Channel Wall Functionalization For Increamentioning

confidence: 99%

Covalent Organic Frameworks for the Capture, Fixation, or Reduction of CO2

Ozdemir

Mosleh²,

Abolhassani³

et al. 2019

Front. Energy Res.

105

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Covalent organic frameworks (COFs) are porous crystalline organic polymers which have been the subject of immense research interest in the past 10 years. COF materials are synthesized by the covalent linkage of organic molecules bonded in a repeating fashion to form a porous crystal that is ideal for gas adsorption and storage. Chemists have strategically designed COFs for the purpose of heterogeneous catalysis of gaseous reactants. Presented in this critical review are efforts toward developing COFs for the sequestration of CO 2 from the atmosphere. Researchers have determined the CO 2 adsorption capabilities of several COFs is competitive with the highest surface area materials. Engineering the pore environment of COFs with chemical moieties that interact with CO 2 have increased the CO 2 adsorption performance. The installation of CO 2 binding moieties in the COF has made possible the selective adsorption of CO 2 over other gases such as N 2 . The high degree of control of internal pore composition in COFs is coupled with high CO 2 adsorption to develop heterogeneous catalysts for the conversion of CO 2 to value added products. Two notable examples of this catalysis are the fixation of CO 2 to epoxides for the synthesis of cyclic carbonates and the reduction of CO 2 to CO. Recent examples of COFs for the capture of CO 2 will be discussed followed by COF catalysts which use CO 2 as a feedstock for the production of value-added products.

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New insights into carbon dioxide interactions with benzimidazole-linked polymers

Cited by 50 publications

References 19 publications

Investigation of the Electronic and pH-Sensing properties of Hydroxyl-Functionalized Imine-Linked Polymers via the UV-vis Absorption Spectra and the Density Functional Theory (DFT) Calculations

Investigation of the Electronic and pH-Sensing properties of Hydroxyl-Functionalized Imine-Linked Polymers via the UV-vis Absorption Spectra and the Density Functional Theory (DFT) Calculations

Molecular Insights into Benzimidazole‐Linked Polymer Interactions with Carbon Dioxide and Nitrogen

Covalent Organic Frameworks for the Capture, Fixation, or Reduction of CO2

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