DFT study of the application of polymers cellulose and cellulose acetate for adsorption of metal ions (Cd2+, Cu2+ and Cr3+) potentially toxic

Reis, Davi Texeira; Ribeiro, Igor Hernandes Santos; Pereira, Douglas Henrique

doi:10.1007/s00289-019-02926-5

Cited by 57 publications

(17 citation statements)

References 48 publications

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“…In order to study the complexation and the nature of the interaction between the ions and two polymers used as matrices, a DFT/B3LYP/6-31G(d,p) method included in the Gaussian software have been exploited to explore the map of MEP, the FMOs, reactivity indices, electrophilicity (ω),hardness (η),chemical potential(μ) and softness (S) [15].…”

Section: Results and Discussion 31structural And Vibration Analysismentioning

confidence: 99%

“…Alternatively, DFT has been used to identify interactions between different types of molecules and ions [14][15][16][17].The interactions between Cu 2+ , the glucosamine and N-acetyl glucosamine have been studied [14].The study of this complex has reported that there was no coordination of Nacetylglucosamine with Cu 2+ . However, a concerted fixation of Cu 2+ ions has been observed in the case of glucosamine [14].The interaction mechanism of Cd 2+ , Cr 3+ and Cu 2+ metal ions in cellulose and acetate cellulose have been investigated [15].The Cr 3+ ion is efficiently interacted with the matrix of cellulose and acetate cellulose compared to the other ions. The cellulose-Cu 2+ and AC-Cr 3+ interactions were electrostatic and the other interactions were partly covalent [15].…”

Section: Introductionmentioning

confidence: 99%

“…However, a concerted fixation of Cu 2+ ions has been observed in the case of glucosamine [14].The interaction mechanism of Cd 2+ , Cr 3+ and Cu 2+ metal ions in cellulose and acetate cellulose have been investigated [15].The Cr 3+ ion is efficiently interacted with the matrix of cellulose and acetate cellulose compared to the other ions. The cellulose-Cu 2+ and AC-Cr 3+ interactions were electrostatic and the other interactions were partly covalent [15].…”

Section: Introductionmentioning

confidence: 99%

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Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods

et al. 2021

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Motivated by the use of chitosan (Ch), and cellulose acetate (AC) as organic matrices in several therapeutic drugs, a theoretical study has been elaborated through the density functional theory method (DFT) to investigate the interaction mechanism between two essential ions for the human body Ca 2+ , K + and two organic matrices chitosan (Ch), and cellulose acetate (AC). Many physical and chemical aspects have been carried out after the achievement of structural optimization. This involves structural parameters, molecular electrostatic potential (MEPs), interaction energy, reactivity indexes, frontier molecular orbitals (FMOs), quantum theory atoms in molecules (QTAIM) analysis and non-covalent interaction (NCI) analysis. The results of FMOs, MEPs and reactivity index studies have revealed that the site of interaction can be predicted. The calculation of electron interaction energies shows that those ions interact with the matrix of AC and Ch. Concretely, the Ca 2+ ion interacted efficiently with the AC matrix. The structural analysis results show that the interaction of Ch and ions appear spontaneously (ΔG<0) while the interaction of AC and ions (ΔG >0), requires more energy to occur. Finally, the QTAIM analysis data indicates that the interactions of AC-ions and Ch-ions are non-covalent presenting an electrostatic character.

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Section: Results and Discussion 31structural And Vibration Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods

et al. 2021

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“…The chemical and physical comparisons of the [PoPmP] gas phase have been explored using electron density and electrostatic potential. 52,53 DFT basic principles for the determination of the ground status of [PoPmP] gaseous phased electron systems, which use the electron density as a central provider is illustrated in Figure 6A.…”

Section: Geometric Studymentioning

confidence: 99%

Conducting polymer thin film for optoelectronic devices applications

Abdel‐Aziz

Zwawi

Al‐Hossainy

et al. 2021

Polymers for Advanced Techs

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A crystalline and conjugated semiconductor thin film of poly(o‐phenylene diamine‐co‐m‐phenylene diamine) copolymer [PoPmP]TF with a thickness of 150 ± 3 nm is fabricated by physical vapor deposition technique (PVD). The copolymer is produced in an acidic solution using oxidative polymerization method. The ratio between the monomers and initiator is 1:1:2. The characterization of the obtained copolymer powder is carried out using different techniques includes Fourier‐transform infrared spectroscopy (FTIR), UV–Vis spectroscopy (UV–Vis), proton nuclear magnetic resonance (1HNMR), X‐ray diffraction analysis (XRD), and scanning electron microscopy (SEM). The structure and optical properties of the thin film were measured experimentally and computationally using DFT simulation. The obtained DFT data provide good proof for the electronic transition in zero‐dimensional [PoPmP] as a single crystal molecule. The obtained thin film presented encouraging outcomes to be a worthy applicant for polymer solar cell uses. This study provides valuable information on the nature and sources of defect formation and electronic transition in conducting doped copolymer which open the way for the application as an optoelectronic device.

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“…In addition to cellulose, derivatives of this natural polymer have been synthesized and used in industry and various applications [6,12]. Recently, our research group studied using theoretical calculations based on density functional theory (DFT) the interaction of Cr 3+ , Cu 2+ and Cd 2+ metal ions in cellulose (CE) and cellulose acetate (CA) matrices [13]. The results showed that the matrices interact with the metal ions and are excellent alternatives for the removal of metal ions from effluents.…”

Section: Introductionmentioning

confidence: 99%

Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd2+metal ions: a theoretical study

et al. 2020

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Cellulose derivatives have been synthesized and used in various applications with emphasis on possible application in environmental remediation. In this context, the present work theoretically studied the adsorption of Cr 3+ , Cu 2+ and Cd 2+ metal ions in the carboxymethylcellulose (CMC) and cellulose xanthate (CX) matrices, both derived from cellulose. From the calculations, it was possible to obtain map of electrostatic potential, frontier molecular orbitals, reactivity indices, and with these, analyses infer that the cations would interact with the CMC and CX oxygen and also with the CX sulfo group. After complexation, the results showed that the CX and CMC matrices studied have potential to be used to remove toxic metals and presented chemical adsorption and the processes occur spontaneously (ΔG < 0). The topological analysis of quantum theory of atoms in molecules allowed to characterize the nature of the interaction, in which the interactions in position "b" of CMC-Cu 2+ , CMC-Cd 2+ and position "a" of CMC-Cd 2+ and "a" in the complexes XC-Cu 2+ , XC-Cd 2+ and "b" in the XC-Cr 3+ site (1) presented electrostatic characteristics, and the other interactions were partially covalent. The results found when compared to the study of cellulose and cellulose acetate adsorption with the same metal ions showed that the theoretical data provide insights for a possible experimental approach and use of this matrices.

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DFT study of the application of polymers cellulose and cellulose acetate for adsorption of metal ions (Cd2+, Cu2+ and Cr3+) potentially toxic

Cited by 57 publications

References 48 publications

Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods

Physical and chemical aspects of the interaction of chitosan and cellulose acetate with ions Ca2+ and K+ using DFT methods

Conducting polymer thin film for optoelectronic devices applications

Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd2+metal ions: a theoretical study

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