Directions in structure formation of oxyhydrate gels of zirconium and rare earth elements

Sukharev, Yu.I.; Авдин, В. В.; Lymar, A. A.; Belkanova, M. Yu.; Потемкин, В. А.

doi:10.1007/s10947-006-0280-1

Cited by 10 publications

(7 citation statements)

References 6 publications

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“…Calculation of the thermodynamic and surface characteristics of Cu 2 O thin lms at all temperatures was carried out using MERA software with periodic boundary conditions along with a, b and c axes of Cu 2 O unit cell like it were described in [20,21] and applied in studying organic, inorganic and combined systems in [20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37].…”

Section: Computational Modelingmentioning

confidence: 99%

“…The MOPS algorithm has been used to model oxyhydrate gel formation [20,25,29], crystal structures of triosmium clusters [21,23,24,28,30,33,35], organic molecule complexation during chemical reactions [31], protein a nity [34], and crystal structures and interaction energies of gas hydrates [26,37]. Calculated energies, thermodynamic properties (such as enthalpies, entropies, and Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio-and stereospeci city of reactions were all in good agreement with experimental results.…”

Section: Computational Modelingmentioning

confidence: 99%

“…Then, the UV-Vis spectrum was calculated using TD DFT B3LYP 6-311G (d,p) which shows the absorption band is 253.3 nm that in good agreement with the experimental data. The initial structure of atropine and hyoscyamine in an aqueous solution (they are similar, since atropine is a racemate and hyoscyamine is an L-isomer of the same compound) modeled within the MOPS software [20,25,29] with the continual account of the solvent in uence shown (Fig. 7a).…”

Section: Computational Modelingmentioning

confidence: 99%

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Experimental and Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

et al. 2022

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In biomedical applications, Cu 2 O nanoparticles are of great interest. The bioengineered route is ecofriendly for the synthesis of nanoparticles. Therefore, in the present study, there is an attempt to synthesis of Cu 2 O nanoparticles using Datura metel L. The synthesized nanoparticles were characterized by UV-Vis, XRD, and FT-IR. UV-Vis results suggest the presence of hyoscyamine, atropine in Datura metel L, and also, nanoparticles formation has been con rmed by the presence of absorption peak at 790 nm. The average crystallite size (19.56 nm) obtained by XRD. Further, the various functional groups have been con rmed through FT-IR. To highlight the peak of the dominant frequencies, Fourier Power Spectrum was also used to analyze the synthesized nanomaterials spectrum results. Density functional theory (DFT) further also used over a period of time to measure the energy of the substance, which seems to suggest a stable compound. Furthermore, the calculated energies, thermodynamic characteristics (such as enthalpies, entropies, Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio-and stereospeci city of reactions were in good agreement with the experimental ones. Overall, the ndings indicate the successful synthesis of Cu 2 O nanoparticles using Datura metel L.correlates with theoretical study.

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Section: Computational Modelingmentioning

confidence: 99%

Section: Computational Modelingmentioning

confidence: 99%

Section: Computational Modelingmentioning

confidence: 99%

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Experimental and Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

et al. 2022

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Section: Computational Modelingmentioning

confidence: 99%

Experimental And Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

Chinnaiah

Maik²,

Kannan

et al. 2021

Preprint

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In biomedical applications, Cu2O nanoparticles are of great interest. The bioengineered route is eco-friendly for the synthesis of nanoparticles. Therefore, in the present study, there is an attempt to synthesis of Cu2O nanoparticles using Datura metel L. The synthesized nanoparticles were characterized by UV-Vis, XRD, and FT-IR. UV-Vis results suggest the presence of hyoscyamine, atropine in Datura metel L, and also, nanoparticles formation has been confirmed by the presence of absorption peak at 790 nm. The average crystallite size (19.56 nm) obtained by XRD. Further, the various functional groups have been confirmed through FT-IR. To highlight the peak of the dominant frequencies, Fourier Power Spectrum was also used to analyze the synthesized nanomaterials spectrum results. Density functional theory (DFT) further also used over a period of time to measure the energy of the substance, which seems to suggest a stable compound. Furthermore, the calculated energies, thermodynamic characteristics (such as enthalpies, entropies, Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio- and stereospecificity of reactions were in good agreement with the experimental ones. Overall, the findings indicate the successful synthesis of Cu2O nanoparticles using Datura metel L. correlates with theoretical study.

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“…Therefore, to verify the abovementioned hypothesis, the solvation complexes of conjugates with solvent molecules were modeled using the MOPS algorithm. [83][84][85][86][87][88] It is shown that the molecules of aliphatic and alicyclic solvents interact with the tails of the conjugates due to van der Waals interactions and form complexes with the structure shown in Fig. 7a.…”

Section: Computational Studymentioning

confidence: 99%

Theoretical and experimental studies of an oseltamivir–triazole-based thermoresponsive organogel

Kumar

Sharma

et al. 2019

RSC Adv.

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Directions in structure formation of oxyhydrate gels of zirconium and rare earth elements

Cited by 10 publications

References 6 publications

Experimental and Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

Experimental and Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

Experimental And Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

Theoretical and experimental studies of an oseltamivir–triazole-based thermoresponsive organogel

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