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

Rima Heider Al Omari, Khaldun M. Al Azzam, Mansour H. Almatarneh, Asma Ghazzya, Ahmad A. Ahmad, Asmaa Alnajajrahb, Naeem M. Shalan, Nida Karameh, Lyazzat Bekbayeva, El‐Sayed Negim

2022

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DOI 10.21608/ejchem.2022.121471.5448
Data confidence 85 high
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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.