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• W2055162655 endingPage "C62" @default.
• W2055162655 startingPage "C56" @default.
• W2055162655 abstract "Contact ion-pairs play crucial roles in chemical systems, but remain relatively uncharacterized as isolated entities in the gas-phase. We highlight recent findings from our laboratory on one class of ion-pairs, namely dianion–cation complexes. Following a brief review of the properties of isolated multiply charged anions (MCAs), we present experimental (low energy collisional excitation measurements) and computational studies (density functional theory) to explore how the intrinsic properties of an MCA are perturbed upon complexation with a cation. Excitation of both the bare Pd(CN)42− dianion and the K+·Pd(CN)42− ion-pair results in fragmentation with production of the Pd(CN)3− product ion, consistent with decay of the dianion via ionic fragmentation. This illustrates that the ground-state ion-pair potential energy surface is dominated by the intrinsic characterisitics of the MCA, providing direct evidence that the cation only weakly perturbs the electronic structure of an MCA, consistent with a contact ion-pair. Density functional theory calculations of the fragmentation potential energy surface support the experimental results, and reveal the existence of a novel double-minima surface, separated by a repulsive-Coulomb barrier-like (RCB-like) feature at short range. We extend these calculations to explore whether similar RCB-like features also exist on the dianion–cation electron detachment surfaces. One-dimensional cuts through the electron detachment potential energy surface of the K+·PtCl62− complex were calculated using a point charge model. The calculations reveals that electron detachment along a direction distant from the K+ cation results in an RCB-like feature on the potential energy surface. The experimental implications of such features are discussed." @default.
• W2055162655 created "2016-06-24" @default.
• W2055162655 creator A5031043537 @default.
• W2055162655 creator A5032114373 @default.
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• W2055162655 date "2007-08-07" @default.
• W2055162655 modified "2023-09-23" @default.
• W2055162655 title "New insights into dianion–cation contact ion-pairs: understanding the effect of cation complexation on the electron detachment and ionic fragmentation pathways of multiply charged anions" @default.
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• W2055162655 doi "https://doi.org/10.1088/0031-8949/76/3/n08" @default.
• W2055162655 hasPublicationYear "2007" @default.
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