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- W3208948849 endingPage "115559" @default.
- W3208948849 startingPage "115559" @default.
- W3208948849 abstract "A theoretical study of the mono- and perfluoro-substituted derivatives of closo-borate anions with the general form [BnHn-1F]2– and [BnFn]2–, n = 6, 10, 12, was carried out. The main features of B-F bonds in selected molecular species were investigated using a number of general approaches (QTAIM, NBO, ELF). Atomic charges were estimated using AIM, NBO and Hirshfeld approaches. Global and local reactivity indices were calculated using Conceptual DFT theory." @default.
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- W3208948849 date "2022-01-01" @default.
- W3208948849 modified "2023-10-18" @default.
- W3208948849 title "B-F bonding and reactivity analysis of mono- and perfluoro-substituted derivatives of closo-borate anions (6, 10, 12): A computational study" @default.
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- W3208948849 doi "https://doi.org/10.1016/j.poly.2021.115559" @default.
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