ISSN:
1052-9306
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Relationships were found between experimentally measured molecular radical anion abundances and calculated lowest unoccupied molecular orbital energies (εLUMO) for polychlorodibenzofurans and polychlorodibenzo-p-dioxins. Anion abundances were measured using standard using standard mass spectrometric techniques, while εLUMO were calculated by the ‘Complete Neglect of Differential Overlap’ method. Polychlorodibenzofurans with calculated εLUMO ≥ 1.6 eV show 0% molecular radical anion and those with εLUMO ≤ 1.4 eV show ≥ 80% molecular radical anion abundance. Similarly, the molecular radical anion is absent for polychlorodibenzo-p-dioxins with calculated εLUMO ≥ 2.0 eV. A trend towards greater molecular radical ion relative abundance appears for 2.0 eV εLUMO ≥ 1.0 eV and a maximum is reached around 1 eV, whereupon the molecular ion abundance diminishes with lower εLUMO. B/E linked scan analysis indicates that chlorodioxins with εLUMO 〈 1 eV give increasing amounts of metastable anions.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/bms.1200170112
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