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Search: authors:"Shaaban A. Elroby"

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Experimental and theoretical study of donor-π-acceptor compounds based on malononitrile

A set of different donor-π-acceptor compounds having dicyanovinyl as the acceptor and aryl moieties as donors were synthesized by Knoevenagel condensation. The UV–visible absorption and fluorescence spectra were investigated in different solvents. The optical band gab energy (Eg) was linearly correlated with the Hammett resonance effect of the donor to reveal that the higher the...

Tautomerization, acidity, basicity, and stability of cyanoform: a computational study

Background Cyanoform is long known as one of the strongest acid. Cyanoform is only stable below −40 °C. The issue of the stability and tautomeric equilibria of cyanoform (CF) are investigated at the DFT and MP2 levels of theory. The present work presents a detailed study of structural tautomer interconversion in three different media, namely, in the gas phase, in a solvent...

Regioselectivity of 1,3-dipolar cycloadditions and antimicrobial activity of isoxazoline, pyrrolo[3,4-d]isoxazole-4,6-diones, pyrazolo[3,4-d]pyridazines and pyrazolo[1,5-a]pyrimidines

Background Isoxazoles exhibit interesting biological activities, and the 1,3-dipolar cycloaddition(13DC) reactions play an important role in both mechanistic and synthetic organic chemistry. Pyrazoles and annulated pyrazoles exhibit some diverse biological activities. They are used as antipyretic, analgesic drugs, tranquilizing, and herbicidal agents. Pyrazoles are also used...

Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31

Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31