Strontium Dibromide Hexahydrate

Abrahams, Isaac; Vordemvenne, E.

doi:10.1107/s0108270194010796

Cited by 14 publications

(10 citation statements)

References 11 publications

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“…[7] [Ca(H 2 O) 6 ]Cl 2 is isostructural with [Sr(H 2 O) 6 ]Cl 2 , [7,8] as well as with [Sr(H 2 O) 6 ]Br 2 . [9] The Ca 2+ in this structure is coordinated by nine water molecules; six of them are bridging, and three are equatorially bound. The average Ca-O distances are equal to~2.453 and~2.594 Å, respectively.…”

Section: Introductionmentioning

confidence: 91%

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Vibrational and reorientational dynamics, crystal structure and solid–solid phase transition studies in [Ca(H₂O)₆]Cl₂ supported by theoretical (DFT) calculations

Hetmańczyk

Migdał-Mikuli

et al. 2016

J Raman Spectroscopy

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[Ca(H2O)6]Cl2 between 93 and 300 K possesses two solid phases. One phase transition (PT) of the first‐order type at TCh = 218.0 K (on heating) and TCc = 208.0 K (on cooling) was determined by differential scanning calorimetry. Thermal hysteresis of this PT (10 K), as well as the heat flow anomaly sharpness, suggests that the detected PT is a first‐order one. The entropy change value [ΔS ≈ 8.5 J mol−1 K−1 ≈ Rln(2.8)] associated with the observed PT suggests a moderate degree of molecular dynamical disorder of the high‐temperature phase. The temperature dependencies of the full width at half maximum values of the infrared band are due to ρ(H2O)A2 mode (at 205 cm−1), and two Raman bands are arising from τ(H2O)E and τ(H2O)A1 modes (at ca. 410 and 682 cm−1, respectively), suggesting that the observed PT is associated with a sudden change of speed of the H2O reorientational motions. The estimated mean value of activation energy for the reorientation of the H2O ligands in the high‐temperature phase is ca. 11.4 kJ mol−1 from Raman spectroscopy and 11.9 kJ mol−1 from infrared spectroscopy. X‐ray single‐crystal diffraction measurement and spectroscopic studies (infrared, Raman and inelastic neutron scattering) also confirm that [Ca(H2O)6]Cl2 includes two sets of differently bonded H2O molecules. Ab initio calculations of the complete unit cell of one molecule of calcium chloride with a different number of water molecules (2, 4 and 6) have also been carried out. A comparison of Fourier Transform Infrared (FT‐IR), Fourier Transform Raman Scattering (FT‐RS) and inelastic neutron scattering spectroscopies results with periodic density functional theory calculations was used to provide a complete assignment of the vibrational spectra of [Ca(H2O)6]Cl2. Copyright © 2016 John Wiley & Sons, Ltd.

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Section: Introductionmentioning

confidence: 91%

“…The lattice constants are a = b = 7.8759 Å and c = 3.9545 Å . [Ca(H 2 O) 6 ]Cl 2 is isostructural with [Sr(H 2 O) 6 ]Cl 2 , as well as with [Sr(H 2 O) 6 ]Br 2 . The Ca 2+ in this structure is coordinated by nine water molecules; six of them are bridging, and three are equatorially bound.…”

Section: Introductionmentioning

confidence: 93%

Vibrational and reorientational dynamics, crystal structure and solid–solid phase transition studies in [Ca(H₂O)₆]Cl₂ supported by theoretical (DFT) calculations

Hetmańczyk

Migdał-Mikuli

et al. 2016

J Raman Spectroscopy

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“…[73] The structure is consistent with earlier X-ray diffraction studies, [42] and is isotypal with calcium chloride hexahydrate [73] as well as strontium bromide hexahydrate. [43] The chloride sits on a threefold rotation axis which dictates that its NMR interaction tensors must have axial symmetry, with the unique principal axis for each tensor lying along the C 3 axis. The 35 Cl MAS NMR spectrum acquired at 21.1 T indeed exhibits a second-order central-transition (CT) quadrupolar lineshape corresponding to an axially symmetric EFG tensor ( Figure 4).…”

Section: Strontium Chloride Dihydratementioning

confidence: 99%

Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid‐State NMR Spectroscopy and Plane Wave Pseudopotential Calculations

Bryce

Bultz

2007

Chemistry A European J

114

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A series of alkaline earth chloride hydrates has been studied by solid-state (35/37)Cl NMR spectroscopy in order to characterize the chlorine electric field gradient (EFG) and chemical shift (CS) tensors and to relate these observables to the structure around the chloride ions. Chlorine-35/37 NMR spectra of solid powdered samples of pseudopolymorphs (hydrates) of magnesium chloride (MgCl(2).6H(2)O), calcium chloride (CaCl(2).2H(2)O), strontium chloride (SrCl(2), SrCl(2).2H(2)O, and SrCl(2).6H(2)O), and barium chloride (BaCl(2).2H(2)O) have been acquired under stationary and magic-angle spinning conditions in magnetic fields of 11.75 and 21.1 T. Powder X-ray diffraction was used as an additional tool to confirm the purity and identity of the samples. Chlorine-35 quadrupolar coupling constants (C(Q)) range from essentially zero in cubic anhydrous SrCl(2) to 4.26+/-0.03 MHz in calcium chloride dihydrate. CS tensor spans, Omega, are between 40 and 72 ppm, for example, Omega= 45+/-20 ppm for SrCl(2).6H(2)O. Plane wave-pseudopotential density functional theory, as implemented in the CASTEP program, was employed to model the extended solid lattices of these materials for the calculation of their chlorine EFG and nuclear magnetic shielding tensors, and allowed for the assignment of the two-site chlorine NMR spectra of barium chloride dihydrate. This work builds upon our current understanding of the relationship between chlorine NMR interaction tensors and the local molecular and electronic structure, and highlights the particular sensitivity of quadrupolar nucleus solid-state NMR spectroscopy to the differences between various pseudopolymorphic structures in the case of strontium chloride.

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“…First-principles calculations of NMR parameters were performed using the CASTEP NMR program − running in the Materials Studio 4.4 environment using the experimental geometries ,− determined via diffraction methods, pseudopotentials calculated “on-the-fly”, and the Perdew, Burke, and Ernzerhof (PBE) functionals in the generalized gradient approximation (GGA). , The gauge including projector augmented wave (GIPAW) method implemented in CASTEP provides accurate computed values of molecular properties and its use is well-established in the solid-state NMR literature. , See Table S2 for a summary of select crystallographic structure details for the strontium compounds. Cutoff energies ranged from 299 to 550 eV (Table S3) depending on the unit cell size.…”

Section: Experimental Sectionmentioning

confidence: 99%

Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength

Faucher

Terskikh

et al. 2015

J. Phys. Chem. A

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Twenty-five strontium-containing solids were characterized via (87)Sr NMR spectroscopy at natural abundance and high magnetic field strength (B0 = 21.14 T). Strontium nuclear quadrupole coupling constants in these compounds are sensitive to the strontium site symmetry and range from 0 to 50.5 MHz. An experimental (87)Sr chemical shift scale is proposed, and available data indicate a chemical shift range of approximately 550 ppm, from -200 to +350 ppm relative to Sr(2+)(aq). In general, magnetic shielding increased with strontium coordination number. Experimentally measured chemical shift anisotropy is reported for stationary samples of solid powdered SrCl2·6H2O, SrBr2·6H2O, and SrCO3, with δaniso((87)Sr) values of +28, +26, and -65 ppm, respectively. NMR parameters were calculated using CASTEP, a gauge including projector augmented wave (GIPAW) DFT-based program, which addresses the periodic nature of solids using plane-wave basis sets. Calculated NMR parameters are in good agreement with those measured.

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Strontium Dibromide Hexahydrate

Cited by 14 publications

References 11 publications

Vibrational and reorientational dynamics, crystal structure and solid–solid phase transition studies in [Ca(H₂O)₆]Cl₂ supported by theoretical (DFT) calculations

Vibrational and reorientational dynamics, crystal structure and solid–solid phase transition studies in [Ca(H₂O)₆]Cl₂ supported by theoretical (DFT) calculations

Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid‐State NMR Spectroscopy and Plane Wave Pseudopotential Calculations

Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength

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Strontium Dibromide Hexahydrate

Cited by 14 publications

References 11 publications

Vibrational and reorientational dynamics, crystal structure and solid–solid phase transition studies in [Ca(H2O)6]Cl2 supported by theoretical (DFT) calculations

Vibrational and reorientational dynamics, crystal structure and solid–solid phase transition studies in [Ca(H2O)6]Cl2 supported by theoretical (DFT) calculations

Alkaline Earth Chloride Hydrates: Chlorine Quadrupolar and Chemical Shift Tensors by Solid‐State NMR Spectroscopy and Plane Wave Pseudopotential Calculations

Solid-State 87Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength

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Vibrational and reorientational dynamics, crystal structure and solid–solid phase transition studies in [Ca(H₂O)₆]Cl₂ supported by theoretical (DFT) calculations

Vibrational and reorientational dynamics, crystal structure and solid–solid phase transition studies in [Ca(H₂O)₆]Cl₂ supported by theoretical (DFT) calculations

Solid-State ⁸⁷Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength