Theoretical study of metal ion impact on geometric and electronic properties of terbutaline compounds

Guo, Zhong Ai; Xian, Jing Yan; Rong, Li Rong; Qin, Huiying; Zhong, Jie

doi:10.1007/s00706-019-02419-1

Cited by 36 publications

(8 citation statements)

References 35 publications

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“…A similar study for the reaction: Ni 0 + H2 + CO2, showed that the breaking of one of the C−O bonds is assisted by the co-interaction of H2 and the Ni atoms prior to the dissociation of the H−H bond [62]. This supports the notion that activation and hydrogenation occur simultaneously in one step involving a three-component process, the same result that has been observed here and in other analogous systems [63][64][65][66] In another test of the study process, reagents were placed in the vicinity of the Clar site in a favorable configuration as described above, and a QST2 calculation was carried out by placing the product of interest next to the Cr3-Cor2 complex. After finding a suitable transition state (TS), in which both reactants are in an activated complex form, this struc- The activation of small molecules (such as CO 2 , O 2 , N 2 , etc.)…”

Section: Hydrogenation Of Co 2 To Formic Acidsupporting

confidence: 87%

Section: Hydrogenation Of Co 2 To Formic Acidsupporting

confidence: 86%

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Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study

Guillén,

Fomina,

Salcedo

2023

Physchem

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An organometallic complex of coronene (Cor) and chromium (Cr) was designed and used as a catalyst in a simulated process in which a CO2 molecule is captured, activated, and then reacts with a hydrogen molecule (H2) to yield formic acid (HCOOH). The structural characteristics and local aromaticity are due to the similarity in the binding scheme with the bis(benzene)chromium (Cr-Bz2). Such a molecular fragment, referred to here as a “Clar’s site”, involves a single chromium atom that binds to CO2 by transferring electron density through backdonation. Therefore, the capture of CO2 outside the Cr3-Cor2 complex allows for the carrying out of a hydrogenation process that involves the breaking of one of the C−O bonds, the double addition of hydrogen, the formation of HCOOH and its release, regenerating the structure of the Cr3-Cor2 complex. The thermodynamic and kinetic results of this reaction are analyzed, as well as the nature of the orbitals and the relevant interactions of this process. This work explores a new concept for the creation of single atom catalysts (SACs), taking advantage of the high electron density around the metallic center and the sandwich architecture, having shown that it can perform the catalytic reduction of CO2.

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Section: Hydrogenation Of Co 2 To Formic Acidsupporting

confidence: 87%

Section: Hydrogenation Of Co 2 To Formic Acidsupporting

confidence: 86%

Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study

Guillén,

Fomina,

Salcedo

2023

Physchem

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“…Computer modeling based on density functional theory (DFT) can help in establishing the characteristic spectral features of moganite. Theoretical calculation from first principles makes it possible to fairly accurately predict the structural, electronic and vibrational properties of various objects, such as crystals (see e.g., [8,[26][27][28][29]) and molecules in different media (see e.g., [30][31][32]). This is necessary for the targeted planning of technologically complex experiments, especially with small amounts of the substance being studied in the volume of another phase.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Study of Structural and Vibrational Properties of α-Moganite

Pankin,

Smirnov,

Roginskii

et al. 2023

Photonics

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α-moganite is a recently discovered polymorph of silica, commonly intergrown with quartz in natural microcrystalline silica samples. An important challenge is finding an effective method for estimating its amount in a sample under study, which is important for its applications, related to the technology of growth of dielectric layers, as well as for fundamental problems, related to the formation of both terrestrial and lunar mineral deposits and biogenic formation. One of these methods is vibrational spectroscopy, with the help of which the presence of a particular compound is determined by the presence of characteristic spectral lines. In this work, the search for such lines is carried out using density functional theory calculations and comparisons of the IR and Raman spectra of α-quartz and α-moganite. With the help of such calculations, the stability of the moganite structure has been proven for the first time, and its spectral characteristics have been determined over the entire range of vibrational frequencies. Several new spectral lines characteristic of α-moganite were discovered in the 65–85 cm−1 region. Moreover, the evolution of spectral peculiarities under hydrostatic pressure was studied.

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“…(1) The excellent adhesion between the oxidation layer and the substrate surface is enhanced with the "pinning effect" of Y 2 WO 6 . Figure 11 shows the oxidation layer/substrate atom ball-andstick model (Zhong et al, 2015;Zhong et al,2019) of pure WC and WC-Y 2 O 3 cemented carbide, and the simulation calculation diagram of electron cloud density of frontier molecular orbits (HOMO and LUMO) of the two models calculated based on Guassion09W software. As can be seen from the atomic model in Figure 11A, WO 3 oxidation layer is formed after pure WC oxidized.…”

Section: Discussionmentioning

confidence: 99%

Effect of Y2O3 Addition on High-Temperature Oxidation of Binderless Tungsten Carbide

et al. 2021

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High-temperature oxidation tests were carried out on binderless tungsten carbide (WC) with different Y2O3 contents (0, 1, 2, 3, and 4 wt.%) and on YG3 cemented carbide. Results demonstrated that the addition of Y2O3 led to a significant improvement in the high-temperature oxidation resistance of binderless tungsten carbide compared with those of YG3 cemented carbide and pure tungsten carbide. After oxidation at 800°C for 120 min, the oxidation weight gain of binderless tungsten carbide with 1 wt.% Y2O3 was 58.54 mg cm−2, corresponding to the reduction by 47.7% compared with YG3 cemented carbide. In the high temperature oxidation process, WC in the triangle grain boundary was first oxidized to Y2WO6 due to the high activity of Y2O3 which is present mainly in the WC grain boundaries. The transport of W4+ outward along the grain boundary and the diffusion of O2− inward along the grain boundary were hindered by Y2WO6 with the high ionic radius and thus the antioxidant capacity of binderless tungsten carbide was improved. Meanwhile, the adhesive ability of oxidation layer on the substrate was enhanced with the “pinning effect” of Y2WO6, which also led to the improvement of oxidation resistance. With the Y2O3 content increasing from 1 to 4 wt.%, the antioxidant properties of binderless tungsten carbide gradually declined, and the antioxidant performance of binderless tungsten carbide with 1 wt.% Y2O3 was found to be the best.

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Theoretical study of metal ion impact on geometric and electronic properties of terbutaline compounds

Cited by 36 publications

References 35 publications

Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study

Capture and Reaction of CO2 and H2 Catalyzed by a Complex of Coronene: A Computational Study

Density Functional Study of Structural and Vibrational Properties of α-Moganite

Effect of Y2O3 Addition on High-Temperature Oxidation of Binderless Tungsten Carbide

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