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 | ||
| Egyptian Journal of Chemistry | ||
| Volume 66, Issue 1, January 2023, Pages 73-80 PDF (1.17 M) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2022.121471.5448 | ||
| Authors | ||
| Rima H. Al Omari* 1; Khaldun M. Al Azzam1; Mansour H. Almatarneh2; Ahmad A. Ahmad3; Asma M. Ghazzya4; Asmaa Y. Alnajajrahb5; Naeem M. Shalan4; Nida O. Karameh4; Lyazzat Bekbayeva6; El-Sayed Moussa Negim7 | ||
| 1Pharmacological and Diagnostic Research Center (PDRC), Department of Pharmaceutical Sciences, Faculty of Pharmacy, Al-Ahliyya Amman University, Amman 19328, Jordan | ||
| 2Department of Chemistry, University of Jordan, Amman 11942, Jordan. Department of Chemistry, Memorial University, St. John’s, NL, A1B 3X7, Canada | ||
| 3Department of Applied Physics, Faculty of Science and Arts, Jordan University of Science and Technology, Irbid-22110, Jordan. | ||
| 4Pharmacological and Diagnostic Research Centre (PDRC), Faculty of Pharmacy, Al-Ahliyya Amman University, Amman 19328, Jordan. | ||
| 5Department of Chemistry, University of Jordan, Amman 11942, Jordan. | ||
| 6Asfendiyarov Kazakh National Medical University, Department of Engineering disciplines, 88 Tole bi St., Almaty, Kazakhstan | ||
| 7School of Petroleum Engineering, Satbayev University, 22 Satpayev Street, 050013 Almaty, Kazakhstan | ||
| Abstract | ||
| 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. | ||
| Keywords | ||
| Binary mixtures; Carbene; Dissociation; 2-Methyloxirane; PGEE | ||
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