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Carbonate and carbonate anion radicals in aqueous solutions exist as CO3(H2O)62− and CO3(H2O)6˙− respectively: the crucial role of the inner hydration sphere of anions in explaining their properties

An effort to reproduce the chemical and physical properties of carbonate and carbonate anion radicals in aqueous solutions by DFT proves that one has to include an inner hydration sphere of six water molecules for both anions. Application of the SMD model to CO3(H2O)62− and CO3(H2O)6˙− enables achievement of

Authors:   Shmuel Zilberg; Amir Mizrahi; Dan Meyerstein; Haya Kornweitz
Journal:   Physical Chemistry Chemical Physics
Volume:   20
edition:   14
Pages:   9429
DOI:   10.1039/C7CP08240A
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