Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs. F-(aq)
نویسندگان
چکیده
منابع مشابه
Hydration and mobility of HO-(aq).
The hydroxide anion plays an essential role in many chemical and biochemical reactions. But a molecular-scale description of its hydration state, and hence also its transport, in water is currently controversial. The statistical mechanical quasichemical theory of solutions suggests that HO.[H2O]3(-) is the predominant species in the aqueous phase under standard conditions. This result agrees wi...
متن کاملQuasi - chemical study of Be 2 + ( aq ) speciation
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 Be 2+ ion using both the quasi-chemical theory of solutions and ab initio molecular dynamics. These studies confirm that Be 2+ (aq) is tetra-hydrated. The quasi-chemical approach is then applied to...
متن کاملThe hydration state of HO(aq)
The HO(aq) ion participates in myriad aqueous phase chemical processes of biological and chemical interest. A molecularly valid description of its hydration state, currently poorly understood, is a natural prerequisite to modeling chemical transformations involving HO(aq). Here it is shown that the statistical mechanical quasichemical theory of solutions predicts that HO · [H2O]3 − is the domin...
متن کاملHydration of Kr(aq) in Dilute and Concentrated Solutions.
Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy of Kr(aq). This approach obtains free energy differences reflecting Kr-Kr interactions at higher concentrations. Those differences are negative changes in hydration free energies with increasing concentrations at const...
متن کاملThermodynamic Study on the Interaction between Fe2+(aq) ion and LAlanine
Using UV-VIS spectrophotometric method, the formation constant for interaction of Fe2+(aq) ion with L-Alaninewas experimentally studied at pH = 4.1 ± 0.01 (50mM of potassium hydrogen phthalate buffer), ionic strengthof 0.1M potassium nitrate and at 5 different temperatures 15,20, 25,30 and 35 T. The optical absorption spectraof mixtures containing considered cation and L-Alanine were analyzed b...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Physics Letters: X
سال: 2019
ISSN: 2590-1419
DOI: 10.1016/j.cpletx.2019.100037