Surface enhancement Raman scattering of tautomeric thiobarbituric acid. Natural bond orbitals and B3LYP/6-311+G (d, p) assignments of the Fourier Infrared and Fourier Raman Spectra

Soto, Claudio A. Telléz; Ramos, J.M.; Costa, A.C.; Vieira, Lucia; Rangel, João Lucas; Raniero, Leandro; Fávero, P. P.; Lemma, Tibebe; Ondar, G.F.; Versiane, O.; Martin, Aírton Abrahão

doi:10.1016/j.saa.2013.05.035

Cited by 17 publications

(6 citation statements)

References 25 publications

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“…Raman spectra of TBA (blue line), unmodified MoS 2 (red line), and TBA functionalized ce MoS 2 (green line) with calculated Raman vibrations and intensities for 1T′-MoS 2 -TBA (black bars) …”

Section: Resultsmentioning

confidence: 93%

Functional Nanosheet Synthons by Covalent Modification of Transition-Metal Dichalcogenides

et al. 2017

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We report on the facile preparation of versatile MoS 2 −thiobarbituric acid conjugates, which, in addition to excellent electrochemical behavior, can serve as nanosheet platforms for further functionalization in a multitude of applications. We show that chemically exfoliated MoS 2 was extensively modified with up to 50% surface coverage, while maintaining its metallic character, and that the strategy can be extended to MoSe 2 , WS 2 , and WSe 2 . The covalent functionalization endowed the materials not only with good aqueous dispersibility, but also with improved hydrogen evolution reaction (HER) activity, as well as promise in the oxidative detection of DNA nucleobases in solution.

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Section: Resultsmentioning

confidence: 93%

Functional Nanosheet Synthons by Covalent Modification of Transition-Metal Dichalcogenides

et al. 2017

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“…Intense broad bands in the 3300–3500 cm –1 region can be attributed to N–H and the O–H stretching vibrations in CT. The absence of peak at around 3600 cm –1 can be attributed to the keto-tautomer of TBA, 20 evidencing the formation of CT. Furthermore, the absence of bands in the 2600–2500 cm –1 region for (SH) supports the presence of thione.…”

Section: Resultsmentioning

confidence: 96%

Chitosan–Thiobarbituric Acid: A Superadsorbent for Mercury

et al. 2018

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In the present investigation, chitosan (CH) was supramolecularly cross-linked with thiobarbituric acid to form CT. CT was well characterized by UV, scanning electron microscopy–energy-dispersive X-ray analysis, Fourier transform infrared, NMR, differential scanning calorimetry, thermogravimetric analysis, and X-ray diffraction analyses, and its adsorption potential for elemental mercury (Hg 0 ), inorganic mercury (Hg 2+ ), and methyl mercury (CH 3 Hg + ) was investigated. Adsorption experiments were conducted to optimize the parameters for removal of the mercury species under study, and the data were analyzed using Langmuir, Freundlich, and Temkin adsorption isotherm models. CT was found to have high adsorption capacities of 1357.69, 2504.86, and 2475.38 mg/g for Hg 0 , Hg 2+ , and CH 3 Hg + , respectively. The adsorbent CT could be reused up to three cycles by eluting elemental mercury using 0.01 N thiourea, inorganic mercury using 0.01 N perchloric acid, and methyl mercury with 0.2 N NaCl.

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“…Computational analysis of the compounds studied was performed using Gaussian 16 software . The structure and energy of the compound were optimized at the B3LYP/6-311+G(d) level in a water solvent. , According to the binding differences between Pb(II) and adsorption sites, three different adsorption models (model-I, model-II, and model-III) were simulated in this study. The optimal molecular geometry, electron cloud density, charge distribution, and FMOs of the ligand FHD and the different adsorption models were obtained.…”

Section: Resultsmentioning

confidence: 99%

Design of Zr-MOFs by Introducing Multiple Ligands for Efficient and Selective Capturing of Pb(II) from Aqueous Solutions

Liu

et al. 2023

ACS Appl. Mater. Interfaces

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The existence of lead ions seriously affects the quality of many metal products in metallurgical enterprises. Currently, the various methods of lead-ion removal tried by researchers will affect valuable metals in the removal process, thus resulting in low economic efficiency. In this study, a novel metal–organic framework adsorbent (UiO-FHD) which efficiently and selectively captures lead ions is developed by introducing multiple ligands. The maximum adsorption capacity of lead ions is 433.15 mg/g at pH 5. The adsorption process accords with the pseudo-second-order kinetic and the Langmuir isotherm models at room temperature. Thermodynamic experiments indicate that the removal of Pb(II) is facilitated by appropriate temperature reduction. The performance tests indicate that UiO-FHD maintains a high removal rate of 90.35% for Pb(II) after four consecutive adsorption–desorption cycles. The distribution coefficient of lead ions (26.7 L/g) shows that UiO-FHD has excellent selective adsorption for lead ions. It is revealed that the chelation of the sulfhydryl groups and the electrostatic interaction of the hydroxyl groups are the dominant factors to improve the removal rate of Pb(II) by density functional theory calculations. This study clarifies the value of self-designed novel organic ligands in metal–organic framework materials that selectively capture heavy-metal ions.

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Surface enhancement Raman scattering of tautomeric thiobarbituric acid. Natural bond orbitals and B3LYP/6-311+G (d, p) assignments of the Fourier Infrared and Fourier Raman Spectra

Cited by 17 publications

References 25 publications

Functional Nanosheet Synthons by Covalent Modification of Transition-Metal Dichalcogenides

Functional Nanosheet Synthons by Covalent Modification of Transition-Metal Dichalcogenides

Chitosan–Thiobarbituric Acid: A Superadsorbent for Mercury

Design of Zr-MOFs by Introducing Multiple Ligands for Efficient and Selective Capturing of Pb(II) from Aqueous Solutions

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