title: Experimental and theoretical studies on formation and degradation of chloro organic compounds.
abstract: Studies on oxidation of tert-butyl ethers in the presence of chloride ions proved that acid medium favoured formation of chloro organic compounds. 1,2-Dichloro-2-methylpropane, 3-chloro-2-chloromethylpropene were identified among the reaction products. Presence of these compounds was identified both in the case when methyl-tert-butyl ether (MTBE) and ethyl-tert-butyl ether (ETBE) were subjected to reaction. Reaction products were analysed by gas chromatography method with application of -FID, -MS and -AED detectors. On the basis of experimental data, the path of tert-butyl ethers conversion to dichloro products was proposed. It was found that the identified chloro derivatives could be formed both by ionic and radical reactions. In order to confirm this thesis for the proposed scheme of reaction, the theoretical calculations of molecular simulation of the reaction paths were performed.
authors.affiliation: Physical Chemistry Department, Collegium Medicum, Nicolaus Copernicus University, Kurpińskiego 5, 85-950 Bydgoszcz, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Cysewski
authors.forename: Alicja
authors.initials: A
authors.lastname: Gackowska
authors.forename: Jerzy
authors.initials: J
authors.lastname: Gaca
mesh_terms: D000498:Allyl Compounds / Q000032:analysis / Q000378:metabolism*; D001673:Biodegradation, Environmental; D001711:Biotransformation; D002712:Chlorides / Q000737:chemistry*; D002849:Chromatography, Gas / Q000379:methods; D005019:Ethyl Ethers / Q000737:chemistry*; D008738:Methyl Ethers / Q000737:chemistry*; D010084:Oxidation-Reduction; D011407:Propane / Q000031:analogs & derivatives* / Q000032:analysis / Q000378:metabolism; D014874:Water Pollutants, Chemical / Q000032:analysis / Q000378:metabolism*
chemical_list: D000498:Allyl Compounds; D002712:Chlorides; D005019:Ethyl Ethers; D008738:Methyl Ethers; D014874:Water Pollutants, Chemical; C043243:methyl tert-butyl ether; C098546:ethyl tert-butyl ether; C050660:3-chloro-2-methylprop-1-ene; C004765:propylene dichloride; D011407:Propane