Summary
The paper is concerned with molecular-statistical determination of retention volumes of oxygen-containing organic substances such as cyclic ethers and ketones by presenting the potential energy of intermolecular interaction of the molecules with a monoatomic adsorbent having homogeneous flat surface (graphitized thermal carbon black) as a sum of atom-atom potentials. In order to eliminate the specific interactions of ethers and ketones with the traces of surface oxygen compounds on graphitized thermal carbon black, the latter was treated additionally with hydrogen. Comparison is made between the experimentally measured retention volumes and the Henry constants calculated for reference molecules of ethers (dioxane) and ketones (cyclohexanone) to correct the atom-atom potentials. It is shown that the atom-atom potentials obtained for the reference molecules can be used for other ethers and ketones of known structure with the subsequent calculation of the corresponding values of the retention volumes in terms of molecular statistics. When the structure is not known its parameters are optimized using the chromatostructural method (chromatoscopy). The calculated heat of adsorption values agree well with those determined from the chromatographic measurements. Chromatograms showing the full separation of mixtures of the ethers and ketones studied were obtained.
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Kiselev, A.V., Markosyan, D.L. Chromatographic determination and molecular-statistical calculation of retention volumes of oxygen-containing organic substances on graphitized thermal carbon black part 1: Cyclic ethers and ketones. Chromatographia 17, 526–532 (1983). https://doi.org/10.1007/BF02261914
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DOI: https://doi.org/10.1007/BF02261914