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Кузнецов, Ан М.; Shapnik, M. S.; Masliy, Alexey N.; Zelenetskaya, K. V.

doi:10.1023/a:1016362728232

Cited by 7 publications

(5 citation statements)

References 14 publications

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“…Thus, at larger amounts the Bi perturbs the structure directing role of Na + and consequently the final zeolite product. 22 The XRD pattern of ZX-Bi-3 didn't show any evidence of the presence of crystalline Bi oxide (Fig. 1).…”

Section: Resultsmentioning

confidence: 96%

Silver quasi-nanoparticles: bridging the gap between molecule-like clusters and plasmonic nanoparticles

et al. 2021

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Section: Resultsmentioning

confidence: 96%

Silver quasi-nanoparticles: bridging the gap between molecule-like clusters and plasmonic nanoparticles

et al. 2021

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“…Quantum chemical methods previously have been successfully used in many studies for calculating standard redox potentials involving a number of complexes in aqueous solutions as well as in proteins. In most cases, good agreement was achieved between the calculated and available experimental values of the electrode potentials. − Unfortunately, examples of the application of quantum chemistry methods for predicting the redox potentials of complexes embedded in CB[ n ] are not known to us. For this reason, in this work, we first attempted to calculate the standard redox potential of Fe(III)@CB[ n ]/Fe(II)@CB[ n ] ( n = 6–8) in comparison with the experimental value for the half-reaction Fe(III)/Fe(II) in the bulk of aqueous solution.…”

Section: Introductionmentioning

confidence: 99%

Standard Redox Potentials of Fe(III) Aqua Complexes Included into the Cavities of Cucurbit[n]urils (n = 6–8): A DFT Forecast

2019

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An approach for estimating at the DFT level of the standard redox potentials of the inclusion compounds based on Fe(III) and Fe(II) aqua complexes inside the cavities of cucurbit[n]urils (n = 6–8) has been proposed. These inclusion compounds were established to have compositions which can be described by the formulas [Fe(H2O)6]3+/2+@CB[6] and [Fe(H2O)6·4H2O]3+/2+@CB[7,8]. Redox potentials E 0 relative to the standard hydrogen electrode for the half-reaction Fe(III)/Fe(II) in the CB[n] cavities calculated at the PBE/TZVP level within the molecular-continuum solvation model are 1.607, 0.949, and 0.847 V for n = 6, 7, and 8, respectively. The obtained values indicate a relative increase of the oxidative ability of Fe(III) aqua-ions in the cavities of the examined CB[n], especially in CB[6], compared to the calculated value (E 0 = 0.786 V) for the same half-reaction in the bulk of aqueous solution. Possible causes of the detected trend are discussed. The calculations also showed that the Fe(III) aqua complex inside the CB[6] changes its magnetic properties, transforming into a low-spin state with a total spin S = 1/2, whereas for all other systems high-spin states in accord with the classical ligand field theory are realized.

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“…The simple monomeric aquaion, [Bi(H 2 O) n ] q + , was characterized from acidic solutions as a triflate salt. A hydration number between 6 and 9 has been reported in its first shell. ,,− Hydrolyzed species containing only one Bi(III) ion have been identified from 10 –5 M solutions. , These species are in equilibrium with each other as shown in the following equation: false[ Bi false( normalH 2 normalO false) n false] 3 + ⇌ pH < 3 false[ Bi false( normalH 2 normalO false) n − 1 ( OH ) false] 2 + ⇌ pH = 0 − 4 false[ Bi false( normalH 2 normalO false) n − 2 false( OH false) 2 false] + ⇌ pH = 1 − 5 [ Bi ( H 2 O ) n − 3 ( OH ) 3 ] ⇌ pH > 11 false[ Bi false( normalH <...…”

Section: Introductionmentioning

confidence: 99%

Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water

et al. 2012

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A systematic study of [M(H(2)O)(n)(OH)(m)](q+) complexes of Te(IV) and Bi(III) in solution has been undertaken by means of quantum mechanical calculations. The results have been compared with previous information obtained for the same type of Po(IV) complexes ( J. Phys. Chem. B 2009 , 113 , 487 ) to get insight into the similarities and differences among them from a theoretical view. The evolution of the coordination number (n + m) with the degree of hydrolysis (m) for the stable species shows a systematic decrease regardless the ion. A general behavior on the M-O distances when passing from the gas phase to solution, represented by the polarizable continuum model (PCM), is also observed: R(M-O) values corresponding to water molecules decrease, while those of the hydroxyl groups slightly increase. The hydration numbers of aquaions are between 8 and 9 for the three cations, whereas hydrolyzed species behave differently for Te(IV) and Po(IV) than for Bi(III), which shows a stronger trend to dehydrate with the hydrolysis. On the basis of the semicontinuum solvation model, the hydration Gibbs energies are -800 (exptl -834 kcal/mol), -1580 and -1490 kcal/mol for Bi(III), Te(IV), and Po(IV), respectively. Wave function analysis of M-O and O-H bonds along the complexes has been carried out by means of quantum theory of atoms in molecule (QTAIM). Values of electron density and its Laplacian at bond critical points show different behaviors among the cations in aquaions. An interesting conclusion of the QTAIM analysis is that the prospection of the water O-H bond is more sensitive than the M-O bond to the ion interaction. A global comparison of cation properties in solution supplies a picture where the Po(IV) behavior is between those of Te(IV) and Bi(III), but closer to the first one.

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Cited by 7 publications

References 14 publications

Silver quasi-nanoparticles: bridging the gap between molecule-like clusters and plasmonic nanoparticles

Silver quasi-nanoparticles: bridging the gap between molecule-like clusters and plasmonic nanoparticles

Standard Redox Potentials of Fe(III) Aqua Complexes Included into the Cavities of Cucurbit[n]urils (n = 6–8): A DFT Forecast

Quantum-Mechanical Study on the Aquaions and Hydrolyzed Species of Po(IV), Te(IV), and Bi(III) in Water

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