Effect of molecular structure on the adsorption affinity of sulfonamides onto CNTs: Batch experiments and DFT calculations

Liu, Yunbo; Peng, Yunlan; An, Baohua; Li, Laicai; Liu, Yong

doi:10.1016/j.chemosphere.2019.125778

Cited by 66 publications

(13 citation statements)

References 61 publications

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“…The influence of molecular structure on the sulfonamides sorption affinity (sulfametoxydiazine, sulfamethazine, sulfamerazine, sulfanilamide, sulfadimethoxine, and sulfadiazine) onto hydroxylated MWCNT (HO-MWCNT) was evaluated via batch technique and DFT calculations (Liu et al, 2020). The sulfonamides adsorption onto HO-MWCNT was controlled by chemisorption, and the q max of HO-MWCNT for six sulfonamides was in the order: sulfametoxydiazine > sulfamethazine > sulfadiazine > sulfadime thoxine > sulfamerazine > sulfanilamide.…”

Section: Carbon Nanotubesmentioning

confidence: 99%

Toxicity and remediation of pharmaceuticals and pesticides using metal oxides and carbon nanomaterials

et al. 2021

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HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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Section: Carbon Nanotubesmentioning

confidence: 99%

Toxicity and remediation of pharmaceuticals and pesticides using metal oxides and carbon nanomaterials

et al. 2021

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“…DFT is an easy technique to obtain useful information about molecular structure and activities of corrosion inhibitors 10 , 41 , 42 against the corrosion of metal surfaces. Simulation techniques have been developed as a powerful tool to understand the nature of the interactions between inhibitor molecules and metal surfaces 43 .…”

Section: Discussionmentioning

confidence: 99%

Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces

Razavi

Zahedifar

Ahmadi

2021

Sci Rep

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In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculations it is observed that studied molecules adsorb on metal surface with the help of electron donor heteroatoms in their molecular structures. Chemical thermodynamic parameters regarding the interaction between inhibitor molecule and copper surface were estimated and discussed. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Calculated quantum chemical parameters showed that the pyrazoloquinoline derivatives including the OH and NO2 exhibit high inhibition performance.

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“…easy technique to consider chemical molecular structure and activities of corrosion inhibitors[10][36][37] on surface.…”

mentioning

confidence: 99%

Simulation and Surface Topology of Activity of Pyrazoloquinoline Derivatives as Corrosion Inhibitor on the Copper Surfaces

Razavi

Zahedifar

Ahmadi

2021

Preprint

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In the present study, interactions of pyrazolo [3,4-b]quinoline-3,5-dione derivatives on copper metal surface were considered using B3LYP/6-311 + + g(d,p) in water media and also interaction energies were simulated for all the chemical coordination’s of pyrazoloquinoline derivatives compounds. Moreover the original and novel results revealed that in all the chemical side effects and cases, pyrazoloquinoline derivatives compounds were located on the Cu metal surface. This shows that the most important desired direction is where the concentrated numbers of electron donor active atoms of inhibitor molecules interacted with the Cu metal surface atom. Furthermore the chemical Thermodynamic parameters were estimated for example: ∆G of chemical inhibitor complexes with the Cu metal surface. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Finally chemical electronics parameters showed that the OH and NO2 pyrazoloquinoline derivatives have best interaction in chemical and surface media.

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Effect of molecular structure on the adsorption affinity of sulfonamides onto CNTs: Batch experiments and DFT calculations

Cited by 66 publications

References 61 publications

Toxicity and remediation of pharmaceuticals and pesticides using metal oxides and carbon nanomaterials

Toxicity and remediation of pharmaceuticals and pesticides using metal oxides and carbon nanomaterials

Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces

Simulation and Surface Topology of Activity of Pyrazoloquinoline Derivatives as Corrosion Inhibitor on the Copper Surfaces

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