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Optimum geometry of polychlorinated-biphenyls invacuo, solution and in the course of adsorption

V. Jakuš and S. Miertuš

Department of Organic Technology, Faculty of Chemical Technology, Slovak Technical University, Detached Laboratory in Research Institute for Petrochemistry, CS-97104 Prievidza

 

Abstract: The optimum geometry of the polychlorinated derivatives of biphenyl (PCB) was studied by the method of empirical potentials. It has been found for isolated molecules that the optimum values of the torsion angle are 0 = 48° for biphenyl and its derivatives without CI atoms in ortho-position, O ≈ 68° for PCB with one CI atom in ortho-position, and O ≈  79° for PCB with two CI atoms in  ortho-positions. The influence of solvation on the value of OO was modelled by using continuum model and it was disclosed that owing to solvation the value of 0 increased by 6—7° for the first group of derivatives, by 5—6° for the second group and by 2° for the third one. The simulation of PCB adsorption on a surface representing stationary nonpolar phase in HPLC has shown that adsorption brings about greater changes in the values of 0, i.e. by 7—10° in the first and second group and by 5—6° in the third group of PCB derivatives. The obtained results were used for interpreting the retention data of PCB in chromatography.

Full paper in Portable Document Format: 445a589.pdf

 

Chemical Papers 44 (5) 589–601 (1990)

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