Calculated physical properties of polychlorinated dibenzo-p-dioxins and dibenzofurans |
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| Authors: | Carolyn J Koester and Ronald A Hites |
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| Institution: | School of Public and Environmental Affairs and Department of Chemistry Indiana University, Bloomington, Indiana 47405, USA |
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| Abstract: | The modified neglect of diatomic overlap (MNDO) method, a semi-empirical molecular orbital calculation, has been used to calculate the heats of formation, ionization potentials, dipole moments, and LUMOs (lowest unoccupied molecular orbitals) for all of the tetra, penta, hexa, hepta, and octa-chlorinated dibenzo-p-dioxins and dibenzofurans. These data have been used to predict gas chromatographic retention indexes. |
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