Structural analysis of selected polychlorinated persistent organic pollutants (POPs) and related compounds
Detailed structural data of persistent organic pollutants (POPs) are necessary for their toxicological studies and for a correct assessment or prediction of their degradation or accumulation in biota and environment. In the present investigation the structures of 25 POPs, including eight chlordane derivatives, seven polychlorinated dibenzothiophenes (PCDTs), and ten potential toxaphene congeners, were studied by means of one- and two-dimensional NMR spectroscopy. The 1H NMR spectral parameters were precisely evaluated by computer aided spectral analysis. In the case of PCDTs and toxaphene congeners, the structural analysis was supported by methods of quantum chemistty. In addition, two toxaphene structures were determined by single crystal X-ray analysis. Finally, two POP-related pentafulvalene derivatives were synthesized and their structures were elucidated by NMR and X-ray crystallography. In the literature section of the thesis, a review of the application of NMR to structural ana
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978-951-39-9930-8Contains publications
- Artikkeli I: Kolehmainen, E., Laihia, K., Koivisto, J., Kauppinen, R., & Paasivirta, J. (1999). NMR Spectroscopy in Environmental Chemistry: 1H and 13C NMR Parameters of Tricyclic Polychlorinated C10-Hydrocarbons and Their Oxy Derivatives. Magnetic Resonance in Chemistry, 37, 359-364. DOI: 10.1002/(SICI)1097-458X(199905)37:5<359::AID-MRC460>3.0.CO;2-3
- Artikkeli II: Kolehmainen, E., Nissinen, M., Koivisto, J., Laihia, K., & Rissanen, K. (1999). Novel Pentafulvalene Derivatives: Synthesis, X-ray Structures, 1H and 13C NMR Chemical Shift Assignments of trans- and cis-isomers of Bis-2,2´-(4,5,6,7-tetrachloro-8,8-dimethoxy-3a,4,7,7a-tetrahydro-4,7-methanoindan-1,3a-dienylidene). New Journal of Chemistry, 23(7), 691-693. DOI: 10.1039/A902627D
- Artikkeli III: Kolehmainen, E., Koivisto, J., Kauppinen, R., Laihia, K., Nikiforov, V., Tuppurainen, K., Peräkylä, M., Karavan, V. S., & Miltsov, S. A. (1999). NMR Spectroscopy in Environmental Chemistry: 1H and 13C NMR Chemical Shift Assignments of Chlorinated Dibenzothiophenes Based on Two Dimensional NMR Techniques and ab initio MO and DFT/GIAO Calculations. Magnetic Resonance in Chemistry, 37, 743-747. DOI: 10.1002/(SICI)1097-458X(199910)37:10<743::AID-MRC532>3.0.CO;2-Z
- Artikkeli IV: Koivisto, J., Kolehmainen, E., Linnanto, J., Nissinen, M., Lahtiperä, M., Nikiforov, V., Miltsov, S. A., & Karavan, V. A. (2001). A New Potential Toxaphene Congener: Synthesis, GC/EI-MS Study, Crystal Structure, NMR Analysis, and ab initio Calculations of 3-endo-,5-endo-Dichloro-7,7-bis-chloromethyl-4-dichloromethyltricyclo[2.2.1.02.6]heptane. Chemosphere, 44(.), 671-679. DOI: 10.1016/S0045-6535(00)00336-2
- Artikkeli V: Koivisto, J., Kolehmainen, E., Nissinen, M., Nikiforov, V. A., Tuppurainen, K., Miltsov, S. A., Peräkylä, M., & Karavan, V. S. (2001). Synthesis, Structures and Spectroscopy of Polychlorinated Dihydrocamphenes. An Experimental and Theoretical Study. ARKIVOC, (3), 95-113.
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