Ab initio and DFT study of Lu3+ hydration

Buz’ko, V. Yu.; Sukhno, I. V.; Buz’ko, M. B.

doi:10.1016/j.theochem.2008.10.001

Cited by 14 publications

(15 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…When hydration number h = 9 is considered only the 3-capped trigonal prism 3 with point group symmetry D 3 was found as PES-minimum. These findings are in line with other theoretical investigations that find the square antiprism 25,26,28,29 (h = 8) and the 3-capped trigonal prism 25,[27][28][29] (h = 9) as energetically most stable structures. Since there is no experimental evidence for higher or lower numbers of water molecules in the first hydration shell of the trivalent lanthanide ions, no further investigation on structures of such complexes was performed.…”

Section: Ln III -Aqua Structural Aspectssupporting

confidence: 92%

“…Our computational approach included the usage of scalar-relativistic Ln III 4f-in-core pseudopotentials at the DFT and (SCS)-MP2 levels of theory in combination with the COSMO continuum solvation model. At the DFT-BP86 level of theory the results are qualitatively in good agreement with existent experimental 22,60,69,75 and theoretical [25][26][27][28][29] data. Results obtained by (SCS)-MP2 can be considered quantitatively good since both the preferred primary hydration numbers and Gibbs free energies of hydration are predicted in line with experimental data.…”

Section: Discussionsupporting

confidence: 80%

“…Most investigations use pseudopotentials (PPs) in combination with density-functional theory (DFT) to somewhat overcome (I) and (II) and, in case of use of f-in-core pseudopotentials, also (III). The majority of theoretical investigations is concerned with thermodynamic features and the molecular structures of [Ln III (H 2 O) h ] 3+ (h = 8, 9) for selected lanthanides like Ce, 25 La, 26 Lu, 26,27 Gd, 28 Nd 29 and Yb. 29 Ln III -O distances are in some cases calculated too long probably due to the neglect of bulk solvation effects.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Computational study of lanthanide(iii) hydration

Ciupka

Cao-Dolg

Wiebke

et al. 2010

Phys. Chem. Chem. Phys.

111

View full text Add to dashboard Cite

Lanthanide(iii) hydration was studied by utilizing density-functional theory and second-order Møller-Plesset perturbation theory combined with scalar-relativistic 4f-in-core pseudopotentials and valence-only basis sets for the Ln(iii) ions. For [Ln(iii)(H(2)O)(h)](3+) (h = 7, 8, 9) and [Ln(iii)(H(2)O)(h-1)·H(2)O](3+) (h = 8, 9) molecular structures, binding energies, entropies and energies of hydration as well as Gibbs free energies of hydration were calculated using (8s7p6d3f2g)/[6s5p5d3f2g] basis sets for Ln(iii) and aug-cc-pV(D,T)Z basis sets for O and H in combination with the COSMO solvation model. At the generalized gradient approximation level of density-functional theory a preferred hydration number of 8 is found for La(iii)-Tm(iii) and 7 for Yb(iii)-Lu(iii), whereas hybrid density-functional theory predicts a hydration number 8 for all Ln(iii). At the SCS-MP2 level of theory the preferred hydration number is found to be 9 for La(iii)-Sm(iii) and 8 for Eu(iii)-Lu(iii) in good agreement with experimental evidence.

show abstract

Section: Ln III -Aqua Structural Aspectssupporting

confidence: 92%

Section: Discussionsupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computational study of lanthanide(iii) hydration

Ciupka

Cao-Dolg

Wiebke

et al. 2010

Phys. Chem. Chem. Phys.

111

View full text Add to dashboard Cite

show abstract

“…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%

Telecytology and its evolving role in cytopathology

Khurana

2012

Diagnostic Cytopathology

View full text Add to dashboard Cite

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.

show abstract

“…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: 84%

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

Buz’ko¹,

Sukhno²,

Polushin³

et al. 2010

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Ab initio and DFT study of Lu3+ hydration

Cited by 14 publications

References 38 publications

Computational study of lanthanide(iii) hydration

Computational study of lanthanide(iii) hydration

Telecytology and its evolving role in cytopathology

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

Contact Info

Product

Resources

About

Ab initio and DFT study of Lu3+ hydration

Cited by 14 publications

References 38 publications

Computational study of lanthanide(iii) hydration

Computational study of lanthanide(iii) hydration

Telecytology and its evolving role in cytopathology

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

Contact Info

Product

Resources

About

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