Relationship between gas chromatographic retention indexes and computer-calculated physical properties of four compound classes

The Austin Model (AM1) hamiltonian in MOPAC, a semi-empirical molecular orbital program, was used to calculate molecular polarizabilites, ionization potentials, and dipole moments for polycyclic aromatic hydrocarbons, polychlorinated biphenyls, polychlorinated dibenzo-p-dioxins, and dibenzofurans. The relationship between these three physical properties and gas chromatographic retention behavior was inverstigated. Linear predictive equations were developped for four classes of compounds, using the physical properties as independent variables and GC retention indexes as dependent variables.

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