Browsing by Author "El-Nahas A.M."
Now showing items 1-4 of 4
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A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue
MeshhalM.M.; ShiblM.F.; El-DemerdashS.H.; El-NahasA.M. ( Elsevier B.V. , 2018 , Article)This work reports structure and stability of different tautomers of a newly-designed analogue of 1,10-phenanthroline-5,6-dione (the di-keto structure (DK) derived from 1H,8H-pyrrolo[3,2-g]indole (PI)) using quantum chemical ... -
Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical
Abdel-Rahman M.A.; El-Gogary T.M.; Al-Hashimi N.; Shibl M.F.; Yoshizawa K.; El-Nahas A.M.... more authors ... less authors ( Nature Publishing Group , 2019 , Article)In this work, a theoretical investigation of thermochemistry and kinetics of the oxidation of bifunctional 2-Methoxyethanol (2ME) biofuel using methyl radical was introduced. Potential-energy surface for various channels ... -
First-principle studies on the gas phase OH-initiated oxidation of O-toluidine
Abdel-Rahman M.A.; Shibl M.F.; El-Demerdash S.H.; El-Nahas A.M. ( Elsevier B.V. , 2019 , Article)In the present work, the gas phase reaction of OH radical initiated O-toluidine (OTOD) oxidation is investigated at ROCBS-QB3. Different pathways for OH radical additions to the benzene ring sites and H-atom abstractions ... -
Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives
Abdel-Rahman M.A.; Al-Hashimi N.; Shibl M.F.; Yoshizawa K.; El-Nahas A.M. ( Nature Publishing Group , 2019 , Article)Oxygenated organic compounds derived from biomass (biofuel) are a promising alternative renewable energy resource. Alcohols are widely used as biofuels, but studies on bifunctional alcohols are still limited. This work ...