title: Molecular characterization of brominated persistent pollutants using extended X-ray absorption fine structure (EXAFS) spectroscopy.
abstract: X-ray absorption fine structure (EXAFS) spectroscopy spectra were collected for three brominated persistent pollutants: 6-bromo-2,4,5-trichlorophenol (BrTriClP), pentabromophenol (PentaBrP) and 3,3',5,5'-tetrabromobisphenol A (TBBA). The substances were selected to be symmetrical (BrTriClP and TBBA) or asymmetrical (PentaBrP) with respect to the atomic Br positions and to differ in the number of bromine and other halide atoms, as well as their relative positions. The asymmetrical PentaBrP was modelled with special detail as not all bromine atoms have identical coordination environments. The studied substances displayed unique EXAFS spectra, which could be used to determine the molecular structure in fair detail. We conclude that EXAFS spectroscopy is a suitable technique for molecular characterization of the comparatively complex molecules within the class of compounds of brominated organic persistent pollutants. A detailed understanding of the EXAFS spectra of the pure compounds opens up possibilities to study the interactions with soil and sediment matrices by means of EXAFS spectroscopy. Figure Brominated organic persistent pollutants are characterized by EXAFS spectroscopy.
authors.affiliation: Department of Forest Ecology and Management, Swedish University of Agricultural Sciences (SLU), 901 83, Umeå, Sweden. magnus.bergknut@sek.slu.se
authors.forename: Magnus
authors.initials: M
authors.lastname: Bergknut
authors.forename: Per
authors.initials: P
authors.lastname: Persson
authors.forename: Ulf
authors.initials: U
authors.lastname: Skyllberg
mesh_terms: D000393:Air Pollutants / Q000737:chemistry*; D001966:Bromine / Q000737:chemistry; D002623:Chemistry Techniques, Analytical / Q000379:methods*; D002733:Chlorophenols / Q000737:chemistry; D004784:Environmental Monitoring / Q000379:methods; D005583:Fourier Analysis; D008956:Models, Chemical; D015233:Models, Statistical; D009930:Organic Chemicals / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D010636:Phenols / Q000737:chemistry; D011075:Polybrominated Biphenyls / Q000737:chemistry; D013052:Spectrometry, X-Ray Emission / Q000379:methods*
chemical_list: D000393:Air Pollutants; D002733:Chlorophenols; D009930:Organic Chemicals; D010636:Phenols; D011075:Polybrominated Biphenyls; C009534:2,4,5-trichlorophenol; C098189:pentabromophenol; C020806:tetrabromobisphenol A; D010100:Oxygen; D001966:Bromine