PhD Project: “Formation of Toxic Compounds in the Thermal Decomposition of 1,3-Dichloropropene”
1,3-dichloropropene (1,3-D) is an agro-pesticide used extensively for the prevention and control of soil-borne nematodes. Our experimental study on 1,3-D thermal decomposition yielded mono- to hexa- chlorobenzenes among other products. Chlorobenzenes are toxic and are also precursors to even more toxic compounds like dioxins.
My PhD research produced thermokinetic and mechanistic insights into the combustion of 1,3-D during combution. I am currently using density functional theory (DFT) and density functional tight binding (DFTB) to investigate the initiation reactions and the mechanism of formation of toxic compounds (produced experimentally) in the oxidative thermal decomposition of 1,3-D.
Publications
1. Ahubelem, N.; Altarawneh, M; Dlugogorski, B. Unimolecular decomposition of hexachloropropene: Pathways to the formation of hexachlorobenzene. Organohalogen Compd. 2012, 74, 640-643.
2. Ahubelem, N.; Altarawneh, M; Dlugogorski, B. Kinetics and mechanistic study of HCl elimination in PVC fires. Proc. the Seventh International Seminar on Fire and Explosion Hazards (ISFEH7), 2013, 371-380.
3. Ahubelem, N., Altarawneh, M., Dlugogorski, B.Z., Dehydrohalogenation of ethyl halides, Tetrahedron Letters, 2014, 55, 4860-4868.doi: http://dx.doi.org/10.1016/j.tetlet.2014.07.009
4. Ahubelem, N., Shah, K., Moghtaderi, B., Altarawneh, M., Dlugogorski, B., Page, A. J., "Formation of Chlorobenzenes by Oxidative Thermal Decomposition of 1,3-Dichloropropene”, Combustion & Flame, 2015, 162, 2414-2421.
5. Ahubelem, N., Shah, K., Moghtaderi, B., Page, A. J., “Formation of BenzoFuran and Chlorobenzofuran from 1,3-Dichloropropene: A Quantum Chemical Investigation”, International Journal of Quantum Chemistry, 2015, 115, 1739-1745.
6. Ahubelem, N., Shah, K., Moghtaderi, B., Page, A. J., “Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene combustion”, Journal of Physical Chemistry A, 2015, 119, 9307-9316.