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Issue 4, 1982
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Potassium fluoride–succinic acid adduct: a fully refined X-ray crystal-structure determination, ab initio calculations of a model system, and the infrared spectrum of a very strong hydrogen-bonded system

Abstract

The title complex KF·(CH2CO2H)2, grown from aqueous solution, is orthorhombic, space group Pnam, with a= 7.0680(1), b= 5.5710(1), c= 16.846(2)Å, and Z= 4. Its structure, determined by X-ray diffraction techniques and refined to R 0.035, consists of infinite chains of fluoride ions joined to two succinic acid molecules by very short hydrogen bonds of R(O ⋯ F)= 2.441(3)Å. The complex [F(HCO2H)2] has been used as a model for the purpose of ab initio calculations on this doubly hydrogen-bonded fluoride, and these show a theoretical hydrogen-bond energy of 179 kJ mol–1 for each bond. The i.r. spectrum of KF·(CH2CO2H)2 shows eight very broad bands in several regions of the spectrum and these are assigned to the vibrational modes of this unique O–H ⋯ F⋯ H–O hydrogen-bonded system.

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Article type: Paper
DOI: 10.1039/DT9820000809
Citation: J. Chem. Soc., Dalton Trans., 1982,0, 809-813
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    Potassium fluoride–succinic acid adduct: a fully refined X-ray crystal-structure determination, ab initio calculations of a model system, and the infrared spectrum of a very strong hydrogen-bonded system

    J. Emsley, D. J. Jones, R. S. Osborn and R. E. Overill, J. Chem. Soc., Dalton Trans., 1982, 0, 809
    DOI: 10.1039/DT9820000809

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