Abstract
Reference infrared vapor-phase spectra of the 14 pentachlorodibenzo-<i>p</i>-dioxin (PnCDD) isomers were recorded at low microgram concentrations. A unique infrared spectrum corresponding to each chromatographically separated or spectrally subtracted mixture component was observed. The structures for individual isomers in each isomer pair were assigned by qualitative valence-bond evaluations and empirically derived quantitative estimations of ether linkage asymmetric stretching frequencies [ν<sub>COC(asym)</sub>]. Correlations between calculated ether linkage (C-O-C) bond angles and ν<sub>COC(asym)</sub> indicate the existence of buttressed 1,6 and 1,9 nonbonded interactions not observed in tetrachlorodibenzo-<i>p</i>-dioxin (TCDD) isomers.
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