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Strong hydrogen bonding in the polyfluorides: Ab initio calculations and a new method of preparingpotassium hydrogendifluoride

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Publication details

JournalJournal of the Chemical Society, Dalton Transactions
DatePublished - 1 Jan 1981
Issue number5
Number of pages4
Pages (from-to)1219-1222
Original languageEnglish


Ab initio LCAO-MO-SCF calculations have been performed on the polyfluoride ions HMFM+1, n = 1—4, and the hydrogen fluoride polymers (HF)m, m = 1—4, to determine their molecular configurations and the hydrogen-bond energies of the polyfluorides. All the polyfluorides are strongly hydrogen bonded and have structures in which a central fluorine acts as the acceptor to one to four HF molecules. The hydrogen fluoride polymers prefer open- chain arrangements. A safe and simple method of preparing K[HF2] in high yield is given.

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