Quasi-chemical study of Be2+ (aq) speciation

D. Asthagiri; Lawrence R. Pratt

doi:10.1016/S0009-2614(03)00227-6

Quasi-chemical study of Be²⁺ (aq) speciation

D. Asthagiri
, Lawrence R. Pratt

Research output: Contribution to journal › Article › peer-review

64 Scopus citations

Abstract

Be 2 (aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically. We study the hydration state of an isolated Be²⁺ ion using both the quasi-chemical theory of solutions and ab initio molecular dynamics. These studies confirm that Be²⁺(aq) is tetra-hydrated. The quasi-chemical approach is then applied to then the deprotonation of Be(H2_O)₄²⁺ to give BeOH(H₂O)₃⁺. The calculated pK_a of 3.8 is in good agreement with the experimentally suggested value around 3.5. The calculated energetics for the formation of [Be · OH · Be]³⁺ are then obtained in fair agreement with experiments.

Original language	English
Pages (from-to)	613-619
Number of pages	7
Journal	Chemical Physics Letters
Volume	371
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(03)00227-6
State	Published - Apr 14 2003
Externally published	Yes

Funding

The work at Los Alamos was supported by the US Department of Energy, Contract W-7405-ENG-36, under the LDRD program at Los Alamos. LA-UR-03-0073.

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title = "Quasi-chemical study of Be2+ (aq) speciation",

abstract = "Be 2 (aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically. We study the hydration state of an isolated Be2+ ion using both the quasi-chemical theory of solutions and ab initio molecular dynamics. These studies confirm that Be2+(aq) is tetra-hydrated. The quasi-chemical approach is then applied to then the deprotonation of Be(H2O)42+ to give BeOH(H2O)3+. The calculated pKa of 3.8 is in good agreement with the experimentally suggested value around 3.5. The calculated energetics for the formation of [Be · OH · Be]3+ are then obtained in fair agreement with experiments.",

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AU - Asthagiri, D.

AU - Pratt, Lawrence R.

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N2 - Be 2 (aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically. We study the hydration state of an isolated Be2+ ion using both the quasi-chemical theory of solutions and ab initio molecular dynamics. These studies confirm that Be2+(aq) is tetra-hydrated. The quasi-chemical approach is then applied to then the deprotonation of Be(H2O)42+ to give BeOH(H2O)3+. The calculated pKa of 3.8 is in good agreement with the experimentally suggested value around 3.5. The calculated energetics for the formation of [Be · OH · Be]3+ are then obtained in fair agreement with experiments.

AB - Be 2 (aq) hydrolysis can to lead to the formation of multi-beryllium clusters, but the thermodynamics of this process has not been resolved theoretically. We study the hydration state of an isolated Be2+ ion using both the quasi-chemical theory of solutions and ab initio molecular dynamics. These studies confirm that Be2+(aq) is tetra-hydrated. The quasi-chemical approach is then applied to then the deprotonation of Be(H2O)42+ to give BeOH(H2O)3+. The calculated pKa of 3.8 is in good agreement with the experimentally suggested value around 3.5. The calculated energetics for the formation of [Be · OH · Be]3+ are then obtained in fair agreement with experiments.

UR - https://www.scopus.com/pages/publications/0037436971

U2 - 10.1016/S0009-2614(03)00227-6

DO - 10.1016/S0009-2614(03)00227-6

M3 - Article

AN - SCOPUS:0037436971

SN - 0009-2614

VL - 371

SP - 613

EP - 619

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Quasi-chemical study of Be²⁺ (aq) speciation

Abstract

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