Standard Thermodynamic Functions of Some Isolated Ions at 100–1000 K

Loewenschuss, A.; Marcus, Yizhak

doi:10.1063/1.555990

Cited by 10 publications

(5 citation statements)

References 5 publications

(6 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We found from EXAFS data analysis a nearest neighbour distance of ≈ 1.77(3) Å corresponding to the As-O bond distance. This value lies in between the reported one [10] for the arsenite molecule (d L As−O = 1.84 Å) and that obtained from the simulations (d sims…”

Section: Resultssupporting

confidence: 81%

See 1 more Smart Citation

Arsenic uptake by gypsum and calcite: Modelling and probing by neutron and X-ray scattering

Fernández-Martı́nez

Román-Ross

Cuello

et al. 2006

Physica B: Condensed Matter

View full text Add to dashboard Cite

Uptaking of contaminants by solid phases is relevant to many issues in environmental science as this process can remove them from solutions and retard their transport into the hydrosphere. Here we report on two structural studies performed on As-doped gypsum (CaSO 4 2H 2 O) and calcite (CaCO 3 ), using neutron (D20-ILL) and X-ray (ID11-ESRF) diffraction data and EXAFS (BM8-ESRF). The aim of this study is to determine whether As gets into the bulk of gypsum and calcite structures or is simply adsorbed on the surface. Different mechanisms of substitution are used as hypotheses. The combined Rietveld analysis of neutron and X-ray diffraction data shows an expansion of the unit cell volume proportional to the As concentration within the samples. DFT-based simulations confirm the increase of the unit cell volume proportional to the amount of carbonate or sulphate groups substituted. Interpolation of the experimental Rietveld data allows us to distinguish As substituted within the structure from that adsorbed on the surface of both minerals. Results obtained by EXAFS analysis from calcite samples show good agreement with the hypothesis of replacement of As into the C crystallographic site. r

show abstract

Section: Resultssupporting

confidence: 81%

“…This value lies in between the reported one [9] for the arsenite molecule (d L AsÀO ¼ 1:84ÅÞ and that obtained from the simulations ðd sims AsÀO ¼ 1:75ÅÞ. The coordination number was kept fixed to its theoretical value ðN ¼ 3Þ in order to reduce the correlation between free parameters in the fitting procedure.…”

Section: Resultssupporting

confidence: 73%

Arsenic uptake by gypsum and calcite: Modelling and probing by neutron and X-ray scattering

Fernández-Martı́nez

Román-Ross

Cuello

et al. 2006

Physica B: Condensed Matter

View full text Add to dashboard Cite

show abstract

“…The ab initio calculations assumed a Ni−C bond of 1.87 Å and C−N bond length of 1.16 Å. 19 2.2. Materials.…”

Section: Methodsmentioning

confidence: 99%

“…The equation of motion-coupled cluster (EOM-CCSD) calculations were performed with the ma-def2-SVP basis set with no implicit solvation. , All TD-DFT calculations used complex anion geometries that were optimized with the same method. The ab initio calculations assumed a Ni–C bond of 1.87 Å and C–N bond length of 1.16 Å …”

Section: Methodsmentioning

confidence: 99%

Electronic Structure of Tetracyanonickelate(II)

2019

View full text Add to dashboard Cite

Tetracyanonickelate(II) has been a poster child of ligand field theory for several decades. We have revisited the literature assignments of the absorption spectrum of [Ni(CN) 4 ] 2− and the calculated ordering of orbitals with metal d character. Using lowtemperature single-crystal absorption spectroscopy and accurate ab initio and density functional quantum mechanical methods (NEVPT2-CASSCF, EOM-CCSD, TD-DFT), we find an ordering of the frontier d-and p-orbitals of xy < xz, yz < z 2 < z < x 2 −y 2 < x, y and assign the d-d bands in the absorption spectrum to 1 A

show abstract

“…The most important of the cyanonickelate compounds are tetracyanonickelates, which have four cyanide groups per nickel atom. The tetracyanonickelates have a square planar geometry formed by dsp 2 hybridization and contain the diamagnetic [Ni(CN) 4 ] 2− anion [31].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, spectroscopic, thermal, crystal structure properties and characterization of new Hofmann-type-like clathrates with 4-aminopyridine and water

Kartal¹,

Şahın²

2021

Turk J Chem

View full text Add to dashboard Cite

In this study, synthesis of two new heteronuclear tetracyanonickelate(II) clathrates based on 4-aminopyridine (4AP) and guest water (H 2 O) molecule and investigation of their structural properties were reported. These clathrates were characterized by using vibration spectroscopy, elemental, thermal analysis and single crystal X-ray diffraction (SC-XRD) techniques. Examining the elemental and spectral data of these clathrates; It was observed that the formulas [Zn(II)(4AP) 2 Ni(µ-CN) 2 (CN) 2 ]•6H 2 O and [Cu(II)(4AP) 4 Ni(µ-CN) 2 (CN) 2 ]•H 2 O were defined their structures. General information about the structural properties of these clathrates in single crystal form has been obtained by considering the changes in the characteristic peaks of the cyanide group and the 4AP that formed them. The thermal behaviors of these clathrates were obtained by examining the temperature-dependent changes of their masses. The magnetic susceptibilities of these clathrates in single crystal form were measured with a Gouy balance. According to the data obtained using SC-XRD technique, the heterometallic [Zn(II)(4AP) 2 Ni(µ-CN) 2 (CN) 2 ]•6H 2 O compound has Cmcm and the heterometallic [Cu(II)(4AP) 4 Ni(µ-CN) 2 (CN) 2 ]•H 2 O compound has crystal structures in the C2/c space group.

show abstract

Standard Thermodynamic Functions of Some Isolated Ions at 100–1000 K

Cited by 10 publications

References 5 publications

Arsenic uptake by gypsum and calcite: Modelling and probing by neutron and X-ray scattering

Arsenic uptake by gypsum and calcite: Modelling and probing by neutron and X-ray scattering

Electronic Structure of Tetracyanonickelate(II)

Synthesis, spectroscopic, thermal, crystal structure properties and characterization of new Hofmann-type-like clathrates with 4-aminopyridine and water

Contact Info

Product

Resources

About