E. Overill. Computer Unit, King's College, Strand, London WCSR 2LS Ab initio LCAO-MO-SCF calculations have been performed on the polyfluoride ions H,LF%+l-, n = 1-4, and the hydrogen fluoride polymers (HF),, rn = 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 openchain arrangements. A safe and simple method of preparing K[HF,] in high yield is given.
The claim that pentane-2,4-dione (PD) is the 100% enol tautomer in triethylamine (TEA) has been shown to be based on a misinterpretation of 'H n.m.r. spectra. 1.r. analysis shows the presence of 8.2% of the keto tautomer at infinite dilution in TEA. An alternative mode of interaction, other than the accepted hydrogen bonding one, is proposed and supported by ab initio calculations on propanedial (malondialdehyde, M DA) and NH,. This interaction involves amine addition to the carbonyl group of PD.
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