DFT study of the structural characteristics of the yttrium(3+) aqua ion

Buz’ko, V. Yu.; Sukhno, I. V.; Polushin, A. A.; Panyushkin, V. T.

doi:10.1007/s10947-006-0316-6

Cited by 11 publications

(6 citation statements)

References 55 publications

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“…Thus the structure of the Ln(H 2 O)

_{9}^{3+}

aqua ions obtained by the B3P86 DFT level calculations showed good agreement with the experimental aqueous solution measurements. Our recent ab initio and DFT study of Y 3+ ion hydration 27, 28 has shown that the inclusion of the secondary hydration sphere gives shortening YO bonds by 0.02 Å. Taking into account all these corrections for DFT calculations, we believe that the nonlocal gradient corrected exchange‐correlation B3P86 functional is good enough in most cases for obtaining accurate geometries of lanthanide aqua complexes.…”

Section: Resultsmentioning

confidence: 97%

“…Our studies on the structural characteristics of Y 3+ 27, 28, La 3+ 29, 30, and Lu 3+ 31 aqua ions demonstrated that DFT methodology allows to predict the LnO distance with a good accuracy. In this work, we have used the B3P86 DFT method, to study the coordination structure of nonacoordinated paramagnetic trivalent lanthanide aqua ions from cerium to gadolinium.…”

Section: Introductionmentioning

confidence: 81%

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Telecytology and its evolving role in cytopathology

Khurana

2012

Diagnostic Cytopathology

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The advancement of telecommunication technology in the area of digital transfer of images form distant site has resulted in exploration of this technology in the area of cytopathology. Telecytology facilitates the electronic transmission of microscopic images using static, dynamic, and whole slide imaging systems. Recent articles have generated an interest in the use of this technology for immediate assessment of fine-needle aspirations. Telecytology has potential for use in second opinion, quality assurance, slide archiving, proficiency testing, and distance-based education. This review discusses the current and potential applications of telecytology in cytopathology practice and its limitation and advantages.

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“…Thus the structure of the Ln(H 2 O)

_{9}^{3+}

Section: Resultsmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 81%

Telecytology and its evolving role in cytopathology

Khurana

2012

Diagnostic Cytopathology

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“…In order to evaluate the magnitude of the associations between sodium ion and the CO 3 2− and HCO 3 − species, the influence of the composition on the activity coefficients of sodium chloride was studied at constant ionic strengths, and Harned's coefficients (α 12 ) [25] were determined in NaCl-NaHCO 3 -H 2 O ternary electrolyte systems. Both the mean activity coefficients, obtained experimentally, and database [26] values were used.…”

Section: Resultsmentioning

confidence: 99%

Determination of the Ionic Association Constants of Na+ with CO32− and HCO3− Ions, in NaCl-NaHCO3-H2O Ternary Systems, at 25 °C

Ganciarov,

Stoica,

Josceanu

2023

Molecules

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The ionic association constants of sodium with carbonate ion (K1C′) and acidic carbonate ions (K2C′) were measured in NaCl-NaHCO3-H2O ternary systems to determine the distribution of sodium among the chemical species present in the growth medium of Chlorella homosphaera 424 algae. The mean activity coefficients of sodium chloride (in pure sodium chloride and in a mixture of electrolytes) were determined experimentally using two electrochemical cells, namely Ag, AgCl| KCl (3 M)|| NH4NO3 (1 M)| NaCl (mNaCl)| Na+-ISE and Ag, AgCl|KCl (3 M)|| NH4NO3 (1 M)| NaCl (mNaCl)| Cl−-ISE. The studies carried out show that the values of the association constants of K1C′ and K2C′ do not depend on the composition of the medium, but only on the effective ionic strength. The experimentally obtained γNaCl0 values in the binary system are comparable to the mean activity coefficients values for NaCl, calculated using data from the literature, with −0.9 to 0.1% relative standard deviation. The obtained results show that the experimentally determined mean activity coefficient in the ternary system, γNaCl, is smaller than γNaCl0 in the binary system over the entire field of ionic strengths studied. The ternary system NaCl-NaHCO3-H2O obeys Harned’s rule.

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“…Thus the structure of the Ln(H 2 O) 3þ 9 aqua ions obtained by the B3P86 DFT level calculations showed good agreement with the experimental aqueous solu-tion measurements. Our recent ab initio and DFT study of Y 3þ ion hydration [27,28] has shown that the inclusion of the secondary hydration sphere gives shortening YAO bonds by 0.02 Å . Taking into account all these corrections for DFT calculations, we believe that the nonlocal gradient corrected exchange-correlation B3P86 functional is good enough in most cases for obtaining accurate geometries of lanthanide aqua complexes.…”

Section: Calculation Resultsmentioning

confidence: 99%

“…Our studies on the structural characteristics of Y 3þ [27,28], La 3þ [29,30], and Lu 3þ [31] aqua ions demonstrated that DFT methodology allows to predict the LnAO distance with a good accuracy. In this work, we have used the B3P86 DFT method, to study the coordination structure of nonacoordinated paramagnetic trivalent lanthanide aqua ions from cerium to gadolinium.…”

Section: Introductionmentioning

confidence: 83%

DFT study of ceric subgroup Ln(H₂O)₉³⁺ aqua ions

Buz’ko¹,

Sukhno²,

Polushin³

et al. 2010

Int J of Quantum Chemistry

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A B3P86 density functional theory study of the molecular geometry, Mulliken charges of lanthanide atom, isotropic Fermi contact couplings, and electron spin density of Ln(H 2 O) 3þ 9 (Ln ¼ CeAGd) aqua ions is reported. The present results indicate that the Ce 3þ , Pr 3þ , and Nd 3þ ions in aqueous solutions are nonahydrated, the Sm 3þ and Eu 3þ ions can be exist in octa-and nonahydrated species, which are in dynamical equilibrium, the Gd 3þ ions are believed to present as octahydrated species.

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DFT study of the structural characteristics of the yttrium(3+) aqua ion

Cited by 11 publications

References 55 publications

Telecytology and its evolving role in cytopathology

Telecytology and its evolving role in cytopathology

Determination of the Ionic Association Constants of Na+ with CO32− and HCO3− Ions, in NaCl-NaHCO3-H2O Ternary Systems, at 25 °C

DFT study of ceric subgroup Ln(H₂O)₉³⁺ aqua ions

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DFT study of the structural characteristics of the yttrium(3+) aqua ion

Cited by 11 publications

References 55 publications

Telecytology and its evolving role in cytopathology

Telecytology and its evolving role in cytopathology

Determination of the Ionic Association Constants of Na+ with CO32− and HCO3− Ions, in NaCl-NaHCO3-H2O Ternary Systems, at 25 °C

DFT study of ceric subgroup Ln(H2O)93+ aqua ions

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DFT study of ceric subgroup Ln(H₂O)₉³⁺ aqua ions