Zobrazeno 1 - 10
of 73
pro vyhledávání: '"Shimaa Abdel Halim"'
Publikováno v:
In Journal of Molecular Structure 5 January 2025 1319 Part 1
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-9 (2024)
Abstract Theoretical research on the keto-enol tautomerization of 2-(2-Hydroxyphenyl)-1-aza azulene (2HPhAZ) and its thiol-thione (2MPhAZ) analouge has been performed using the density functional B3LYP method with the 6–311 + + G(2d,2p) basis set i
Externí odkaz:
https://doaj.org/article/154c0c9ba316450d8a0494495069c58f
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-17 (2023)
Abstract Five stable tautomer and rotamers of the 2-(2-Mercaptophenyl)-1-azaazulene (thiol, thione, R1, R2, and R3) molecules were studied using density functional theory (DFT). The geometries of the studied tautomer and rotamers were fully optimized
Externí odkaz:
https://doaj.org/article/33f7d1b0005b4f43a0bbae3a2bf3ef58
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-19 (2023)
Abstract The tautomerizations mechanism of 4-(methylsulfanyl)-3[(1Z)-1-(2-phenylhydrazinylidene) ethyl] quinoline-2(1H)-one were inspected in the gas phase and ethanol using density function theory (DFT) M06-2X and B3LYP methods. Thermo-kinetic featu
Externí odkaz:
https://doaj.org/article/f47eabf4315047ec8c24b0a0023b20d8
Akademický článek
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Publikováno v:
Water Science and Technology, Vol 84, Iss 12, Pp 3833-3858 (2021)
Water pollution is one of the problems that threaten humanity, and to confront it with only experimental procedures is not enough. It is necessary to integrate both practical methods and theoretical calculations to achieve decontamination with the mo
Externí odkaz:
https://doaj.org/article/353884cbb09243b08c0c191ef5655cfe
Autor:
Magdy A. Ibrahim, Shimaa Abdel Halim, N. Roushdy, Al-Shimaa Badran, Emad M. Ahmed, A.A.M. Farag
Publikováno v:
Journal of Materials Research and Technology, Vol 14, Iss , Pp 3092-3110 (2021)
In the current exploration, an innovative 3-[(3-Cyano-1,2-dihydro-2-oxopyridin-5-yl) carbonyl]-1-methyl-4-hydroxyquinolin-2(1H)-one (CPCMHQ) structure was synthesized by condensation reaction and prepared as thin films for the first time in a simple,
Externí odkaz:
https://doaj.org/article/367a9efa231748a28ee97016940e8de1
Publikováno v:
Arabian Journal of Chemistry, Vol 15, Iss 1, Pp 103459- (2022)
Four pyridine-pyrimidine derivatives, namely pyridine-2,6-diamine (PD), pyrimidine-2-amine (PA), 6-amino-3,4-dihydropyrimidine-2(1H)-thione (ADT) and ethyl (R)-6-(4-chlorophenyl)-2-mercapto-4-methyl-1,6-dihydropyrimidine-5-carboxylate (EMMD) are used
Externí odkaz:
https://doaj.org/article/6e2f9de2eca94e52ad962b2604c56271
Autor:
Shimaa Abdel Halim, Magdy A. Ibrahim
Publikováno v:
Results in Chemistry, Vol 4, Iss , Pp 100572- (2022)
Chemical transformation of 6-bromochromone-3-carbonitrile (1) with cyanoacetohydrazide in boiling acetic acid yielded the novel 9-bromo-3 hydroxychromeno[4,3-b]pyrazolo[4,3-e]pyridin-5(1H)-one (2, BHCPP). At the B3LYP/6–311++G (d, p) level, Density
Externí odkaz:
https://doaj.org/article/855edcaf14ac45f6aeee931ec951f7f4
Akademický článek
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