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• W2003294013 abstract "Abstract A combination of multistage mass spectrometry experiments and DFT calculations are used to examine reactivity of [Ba(H 2 O) n ⩽2 ] 2+ with neutral molecules in the gas-phase. Under collision-induced dissociation conditions Ba 2+ reacts with neutral molecules of collision gas (wet nitrogen), by three different pathways: addition of either N 2 or H 2 O, dissociative proton transfer to form [Ba(OH)] + , and charge reduction to yield Ba + . Generation of Ba + is calculated to be endothermic by 58 kcal mol −1 when water acts as the source of the electron. For complexes of [Ba(H 2 O) n ⩾2 ] 2+ , as n increases, water elimination is calculated to become increasingly favorable over proton transfer pathway. Failure to detect adducts of [Ba(H 2 O) n ⩾1 ] + by mass spectrometer indicates that electron transfer from neutral molecules to [Ba(H 2 O) n ⩾1 ] 2+ does not occur; our DFT calculations show that all the electron transfer reactions have large endothermicities and the endothermic value increases with the number of water molecules. Ion Ba 2+ was observed to form adducts with dinitrogen and water but not with dioxygen; by contrast, the only adduct observed for Ba + was with dioxygen. Comparison of binding energies indicates that strong binding of Ba + with dioxygen originates not only from electrostatic interaction, but also from formation of a partial ionic bond." @default.
• W2003294013 created "2016-06-24" @default.
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• W2003294013 date "2012-08-01" @default.
• W2003294013 modified "2023-10-18" @default.
• W2003294013 title "Reactivity of [Ba(H2O)n⩽2]2+ with neutral molecules in the gas-phase: An experimental and DFT study" @default.
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• W2003294013 doi "https://doi.org/10.1016/j.molstruc.2012.04.027" @default.
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