Browsing by Author "El-Demerdash S.H."
Now showing items 1-2 of 2
-
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 ... -
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 ...