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• W2092003203 abstract "The intrinsic gas-phase stability of the IrCl63- trianion and its microsolvated clusters, IrCl63-·(H2O)n n = 1−10, have been investigated using density functional theory (DFT) calculations. Although IrCl63- is known to exist as a stable complex ion in bulk solutions, our calculations indicate that the bare trianion is metastable with respect to decay via both electron detachment and ionic fragmentation. To estimate the lifetime of IrCl63-, we have computed the electron tunneling probability using an adaption of the Wentzel−Kramer−Brillouin theory and predict that the trianion will decay spontaneously via electron tunneling on a time scale of 2.4 × 10-13 s. The global minimum structure for IrCl63-·H2O was found to contain a bifurcated hydrogen bond, whereas for IrCl63-·(H2O)2, two low energy minima were identified; one involving two bifurcated water-ion hydrogen bonds and a second combining a bifurcated hydrogen bond with a water−water hydrogen bond. Clusters based on each of these structural motifs were obtained for all of the n = 3−10 systems, and the effect of solvation on the possible decay pathways was explored. The calculations reveal that solvation stabilizes IrCl63- with respect to both electron detachment decay and ionic fragmentation, with the magnitude of the repulsive Coulomb barrier for ionic fragmentation increasing smoothly with sequential solvation. This study is the first to compare the propensity for electron detachment versus ionic fragmentation decay for a sequentially solvated triply charged anion." @default.
• W2092003203 created "2016-06-24" @default.
• W2092003203 creator A5032114373 @default.
• W2092003203 creator A5055275630 @default.
• W2092003203 date "2005-06-15" @default.
• W2092003203 modified "2023-09-27" @default.
• W2092003203 title "On the Stability of IrCl₆^3- and Other Triply Charged Anions: Solvent Stabilization versus Ionic Fragmentation and Electron Detachment for the IrCl₆^3-·(H₂O)<i>_n</i> <i>n</i> = 0−10 Microsolvated Clusters" @default.
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• W2092003203 doi "https://doi.org/10.1021/jp0505025" @default.
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