Computational Studies on the Thermodynamic and Kinetic Parameters of Unimolecular and Bimolecular Dissociation of Propylene Glycol Ethyl Ether in Binary 1-Butanol and Isobutanol Solvent Mixtures
Al Omari R.H. Al Azzam K.M. Almatarneh M.H. Ahmad A.A. Ghazzy A.M. Alnajajrah A.Y. Shalan N.M. Karameh N.O. Bekbayeva L. Negim E.-S.
January 2023NIDOC (Nat.Inform.Document.Centre)
Egyptian Journal of Chemistry
2023#66Issue 173 - 80 pp.
This study includes a theoretical investigation of Thermodynamic and kinetics of the unimolecular and bimolecular dissociation reaction of Propylene Glycol Ethyl Ether in the gaseous phase. A B3LYP functional with 6-31G(d) basis set was used to optimize all geometries of the stationary points. Potential-energy surface for various channels for the reaction of PGEE was studied at APFD/6-31G(d) and ωB97XD/6-31G(d) levels of theory. The kinetic and thermodynamic parameters for nineteen reaction pathways are investigated. Most of the unimolecular dissociation mechanisms occur in a concerted transition state step endothermically. Our calculations proved that energy barriers for ethanol and acetone formation is the best reaction route with an activation barrier of 279 kJ mol-1 at APFD/6-31G(d) level of theory. The PGEE bimolecular reaction with 1-butanol, the pathway which produces H2 and butanal is more plausible to take place with a lower activation energy of 225 kJ mol-1 at ωB97XD/6-31G(d) level of theory.
2-Methyloxirane , Binary mixtures , Carbene , Dissociation , PGEE
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Pharmacological and Diagnostic Research Centre (PDRC), Faculty of Pharmacy, Al-Ahliyya Amman University, Amman, 19328, Jordan
Department of Chemistry, University of Jordan, Amman, 11942, Jordan
Department of Chemistry, Memorial University, St. Johns, A1B 3X7, NL, Canada
Department of Applied Physics, Faculty of Science and Arts, Jordan University of Science and Technology, Irbid, 22110, Jordan
Asfendiyarov Kazakh National Medical University, Department of Engineering disciplines, 88 Tole bi St., Almaty, Kazakhstan
School of Petroleum Engineering, Satbayev University, 22 Satpayev Street, Almaty, 050013, Kazakhstan
Pharmacological and Diagnostic Research Centre (PDRC)
Department of Chemistry
Department of Chemistry
Department of Applied Physics
Asfendiyarov Kazakh National Medical University
School of Petroleum Engineering
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