Molecular Dynamics and X-Ray Diffraction Study of Aqueous Beryllium(II) Chloride Solutions

Yamaguchi, Toshio; Ohtaki, Hitoshi; Spohr, Eckhard; Pálinkás, G.; Heinzinger, K.; Probst, Michael

doi:10.1515/zna-1986-1001

Cited by 81 publications

(56 citation statements)

References 17 publications

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“…These calculations have reproduced the tetrahedral, four coordination of beryllium observed in Xray scattering experiments on aqueous solutions of BeCl 2 . 21 The calculations also predicted a pK a of 3.8 for Be(H 2 O) 4 2+ , which agrees very well with the measured value of 3.5. The ΔH of hydrolysis of Be(H 2 O) 4 2+ to Be(OH)(H 2 O) + was calculated to be −14.4 kcal mol −1 , in good agreement with the experimental value of −22.1 kcal mol −1.22 In order to better understand the speciation of beryllium at biologically relevant pHs, where insoluble hydroxides are normally present, we set out to find a set of ligands that could stabilize beryllium in the 5-7 range.…”

Section: Introductionsupporting

confidence: 83%

The bioinorganic chemistry and associated immunology of chronic beryllium disease

et al. 2008

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Chronic beryllium disease (CBD) is a debilitating, incurable, and often fatal disease that is caused by the inhalation of beryllium particulates. The growing use of beryllium in the modern world, in products ranging from computers to dental prosthetics (390 tons of beryllium in the US in the year 2000) necessitates a molecular based understanding of the disease in order to prevent and cure CBD. We have investigated the molecular basis of CBD at Los Alamos National Laboratory during the past six years, employing a multidisciplinary approach of bioinorganic chemistry and immunology. The results of this work, including speciation, inhalation and dissolution, and immunology will be discussed.

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Section: Introductionsupporting

confidence: 83%

The bioinorganic chemistry and associated immunology of chronic beryllium disease

et al. 2008

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“…X-ray scattering investigations of a BeCl 2 solution determined the distance of Be(OH) 2 to be 1.67 Å. 6 In the crystal structure of [Be(H 2 O) 4 ]-(NO 3 ) 2 , the distance is reported as 1.61 Å. 18 The tetracoordination is in agreement with the coordination number of 4.1 measured from diffraction and NMR experiments.…”

Section: Resultssupporting

confidence: 55%

Perturbation of Local Solvent Structure by a Small Dication: A Theoretical Study on Structural, Vibrational, and Reactive Properties of Beryllium Ion in Water

et al. 2008

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A molecular based understanding of beryllium chemistry in the context of biomolecules is necessary for gaining progress in prevention and treatment of chronic beryllium disease. One aspect that has hindered the theoretical progress has been the lack of a simple classical two-body potential for the aqueous beryllium ion (Be2+) to be used with biomolecular simulations. We provide new parameters for Be2+ that capture the structural and reactive properties of this small dication. Using classical molecular dynamics simulations, we show that these parameters reproduce the correct radial distribution function and coordination numbers for this cation in explicit aqueous solution when compared to published diffraction and NMR measurements. The geometrical parameters obtained using classical simulations are also in agreement with ab initio calculations. We successfully predict the vibrational modes of the tetra aqua Be2+ dication from ab initio calculations on solvated structures obtained from the simulations. The calculated vibrational modes show better agreement with experiments compared to any published work. This new potential also produces a well-established hydrogen bonding between the first and second solvation shells. More importantly, when the molecular dynamics (MD) and ab initio results are interpreted in concert, the dynamics and nature of interactions between the first and second shells capture the pivotal role they play on the reactivity of aqua-Be complexes.

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“…[34]. Yamaguchi obtained a Be-O distance of 1.67 Å from X-ray diffraction [32], whereas the more recent neutron diffraction results of Mason report this as 1.6 Å [35]. Careful re-examination of the figures of Mason reveal that there is a small concentration dependence of the peak maximum, with the most dilute solution studied actually giving a peak maximum of around 1.65 ± 0.01 Å, with this value decreasing as the concentration is increased.…”

Section: Resultsmentioning

confidence: 99%

An ab initio study of beryllium(II) hydration

Pye¹

2009

Journal of Molecular Structure: THEOCHEM

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Molecular Dynamics and X-Ray Diffraction Study of Aqueous Beryllium(II) Chloride Solutions

Cited by 81 publications

References 17 publications

The bioinorganic chemistry and associated immunology of chronic beryllium disease

The bioinorganic chemistry and associated immunology of chronic beryllium disease

Perturbation of Local Solvent Structure by a Small Dication: A Theoretical Study on Structural, Vibrational, and Reactive Properties of Beryllium Ion in Water

An ab initio study of beryllium(II) hydration

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