Aqueous Complexation of Morin and Its Sulfonate Derivative with Lanthanum(III) and Trivalent Lanthanides

Lutoshkin, Maxim A.; Петров, А. И.; Кузнецов, Б. Н.; Kazachenko, Аleksandr S.

doi:10.1007/s10953-019-00877-z

Cited by 8 publications

(7 citation statements)

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“…According to the data listed in Table 3 , the chemical potentials of the initial and sulfated β-O-4 lignin are negative, i.e., these molecules are stable. The chemical hardness refers to the resistance of a chemical system to the deformation of the electron cloud during chemical treatment [ 71 ]. Chemically hard systems with a large HOMO–LUMO energy gap are less polarizable and relatively small, while soft systems with a small HOMO–LUMO energy gap are more polarizable and large [ 72 ].…”

Section: Resultsmentioning

confidence: 99%

Sulfation of Wheat Straw Soda Lignin with Sulfamic Acid over Solid Catalysts

et al. 2022

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Soda lignin is a by-product of the soda process for producing cellulose from grassy raw materials. Since a method for the industrial processing of lignin of this type is still lacking, several research teams have been working on solving this problem. We first propose a modification of soda lignin with sulfamic acid over solid catalysts. As solid catalysts for lignin sulfation, modified carbon catalysts (with acid sites) and titanium and aluminum oxides have been used. In the elemental analysis, it is shown that the maximum sulfur content (16.5 wt%) was obtained with the Sibunit-4® catalyst oxidized at 400 °C. The incorporation of a sulfate group has been proven by the elemental analysis and Fourier-transform infrared spectroscopy. The molecular weight distribution has been examined by gel permeation chromatography. It has been demonstrated that the solid catalysts used in the sulfation process causes hydrolysis reactions and reduces the molecular weight and polydispersity index. It has been established by the thermal analysis that sulfated lignin is thermally stabile at temperatures of up to 200 °C. According to the atomic force microscopy data, the surface of the investigated film consists of particles with an average size of 50 nm. The characteristics of the initial and sulfated β-O-4 lignin model compounds have been calculated and recorded using the density functional theory.

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Section: Resultsmentioning

confidence: 99%

Sulfation of Wheat Straw Soda Lignin with Sulfamic Acid over Solid Catalysts

et al. 2022

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“…As can be seen in the above table, the “true” equilibrium stability constants lie in the range from 4.5 to 11.8 logarithmic units and increased in the following order: Ce < Nd < La < Sm < Pr < Eu < Gd < Tb ≈ Dy ≈ Ho < Er < Tm < Yb ≈ Lu < Y < Sc. Table reports a comparison of data obtained and the formation constants for various REE complexes. − …”

Section: Resultsmentioning

confidence: 99%

“…Metals from the second group have almost the same values of log K and their parameters show weak dependence on the ionic potential. A similar separation can be observed for REE Complexes with 3-Hydroxyflavones. ,, …”

Section: Resultsmentioning

confidence: 99%

“…A similar separation can be observed for REE Complexes with 3-Hydroxyflavones. 62,65,66 This separation may be related to different conditions of the treatment (Ce, Nd, Pr, Sm, Eu, and Gd were studied using the acetic acid buffer, and Tb, Dy, Ho, Er, Tm, Yb, and Lu using glycine-HCl). However, it is more likely that this distribution can be attributed to the formation of outer-sphere complexes of heavy lanthanides.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Determination of Acid–Base and Complexing Parameters of Chlorine-Substituted Trifluorobenzoylacetone in Water Medium

Lutoshkin

Malyar

2020

J. Chem. Eng. Data

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In this work, we study the behavior of 1-(4-chlorophenyl)-4,4,4-trifluoro-1,3-butanedione (ClTFBA) using a spectrophotometric technique under various conditions. Acid–base characteristics have been studied in citrate-phosphate buffer and hydrochloric acid solutions. Dissociation constants were determined in the pH range 3.0–8.0 for three ionic strengths (I = 0.1, 0.5, and 1.0 M; NaCl). Protonation equilibria have been investigated in concentrated HCl by the nonlinear Cox–Yeats method. The interaction between ClTFBA and rare-earth metals was examined in glycine and acetate buffers. Stability constants of monocomplexes were obtained for trivalent metalsSc, Y, La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu. The received formation constants lie from 4.5 to 11.8 logarithmic units. Analysis of the results shows that the thermodynamic stability of complexes increased from Ce(III) to Lu(III) and has a linear correlation with the ionic potential. The relationship described in this work demonstrates the electrostatic nature of the M(III)–ClTFBA bonds. Pronounced ionic character, observed for complexes with Ce, Pr, Nd, Sm, Eu, and Gd, points to high charge carrier mobility for these compounds and iterates the appropriateness to use the studied complexes to generate new organic light-emitting diode materials. Equilibrium and spectral characteristics were reproduced by density functional theory (DFT) and time-dependent DFT calculations performed using different basis sets and exchange–correlation functionals.

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“…In other words, it does not spontaneously disintegrate into elements. Hardness indicates the resistance of chemical systems to deformation of the electron cloud during chemical treatment [58]. Hard systems with a large HOMO-LUMO energy gap are much less polarizable and relatively small, while soft systems with a small HOMO-LUMO energy gap are strongly polarizable and large [52].…”

Section: Frontier Molecular Orbital (Fmo) Analysismentioning

confidence: 99%

A Comprehensive Study of N-Butyl-1H-Benzimidazole

et al. 2022

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Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we experimentally and theoretically investigated N-Butyl-1H-benzimidazole. It has been shown that the presence of a butyl substituent in the N position does not significantly affect the conjugation and structural organization of benzimidazole. The optimized molecular parameters were performed by the DFT/B3LYP method with 6-311++G(d,p) basis set. This level of theory shows excellent concurrence with the experimental data. The non-covalent interactions that existed within our compound N-Butyl-1H-benzimidazole were also analyzed by the AIM, RDG, ELF, and LOL topological methods. The color shades of the ELF and LOL maps confirm the presence of bonding and non-bonding electrons in N-Butyl-1H-benzimidazole. From DFT calculations, various methods such as molecular electrostatic potential (MEP), Fukui functions, Mulliken atomic charges, and frontier molecular orbital (HOMO-LUMO) were characterized. Furthermore, UV-Vis absorption and natural bond orbital (NBO) analysis were calculated. It is shown that the experimental and theoretical spectra of N-Butyl-1H-benzimidazole have a peak at 248 nm; in addition, the experimental spectrum has a peak near 295 nm. The NBO method shows that the delocalization of the aσ-electron from σ (C1–C2) is distributed into antibonding σ* (C1–C6), σ* (C1–N26), and σ* (C6–H11), which leads to stabilization energies of 4.63, 0.86, and 2.42 KJ/mol, respectively. Spectroscopic investigations of N-Butyl-1H-benzimidazole were carried out experimentally and theoretically to find FTIR vibrational spectra.

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Aqueous Complexation of Morin and Its Sulfonate Derivative with Lanthanum(III) and Trivalent Lanthanides

Cited by 8 publications

References 46 publications

Sulfation of Wheat Straw Soda Lignin with Sulfamic Acid over Solid Catalysts

Sulfation of Wheat Straw Soda Lignin with Sulfamic Acid over Solid Catalysts

Determination of Acid–Base and Complexing Parameters of Chlorine-Substituted Trifluorobenzoylacetone in Water Medium

A Comprehensive Study of N-Butyl-1H-Benzimidazole

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