Co-existence of hydrated electron and metal di-cation in [Mg(H2O)n]+

文献情報

出版日 2002-03-07

DOI 10.1039/B109774C

インパクトファクター 3.676

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要旨

DFT/BLYP based investigations of hydrated magnesium mono-cations [Mg(H2O)n]+, 1 ≤ n ≤ 19, reveal an electronic structure of [Mg(H2O)n]+ that evolves from a valence state in Mg+(H2O)n, n ≤ 5, via a contact ion pair state Mg2+(H2O)n−, 6 ≤ n < 17, to a solvent separated ion pair state Mg2+(H2O)ne⊖ for n ≥ 17. In [Mg(H2O)n]+, n ≥ 9, O–H bonds of adjacent H2O ligands form “molecular tweezers” HO–H⋯e⊖⋯H–OH, which induce a localization of the odd electron within the hydration sphere. The shape of the singly occupied molecular orbitals (SOMOs) and their position within the clusters indicate the co-existence of a hydrated electron and of a magnesium di-cation in [Mg(H2O)n]+, n ≥ 8. The now calculated energetics of previously observed competing decay channels — reactive hydroxide formation versus H2O monomer evaporation — predict the evaporation process to be favored for [Mg(H2O)n]+, 6 ≥ n ≥ 17, in very nice agreement with experiment. The switchings in the decay propensities are analysed on the basis of the computed electronic and geometrical structures of product and reactant clusters.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Co-existence of hydrated electron and metal di-cation in [Mg(H2O)n]+

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Physical Chemistry Chemical Physics

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