Preparation, physicochemical, anticancer, and theoretical studies of mono‐ and bi‐nuclear Ni(II), Co(II), and Cd(II) complexes containing chromone moiety
Sign Up to like & getrecommendations! Published in 2024 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.7634
Abstract: Reactions of a chromone‐based hydrazone (SalHFC; HL) with Ni(II), Co(II), and Cd(II) ions yielded new solid chelates with the general formula [M(L)X].nZ, M = Ni(II), Co(II) and Cd(II), X = NO3− or OAc−, n = 0.5–2, Z = H2O or EtOH for complexes… read more here.
Keywords: anticancer theoretical; salhfc chelates; studies mono; physicochemical anticancer ... See more keywords
Recent experimental and theoretical studies on protein crystallization
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DOI: 10.1002/crat.201600210
Abstract: Crystals are required to determine three-dimensional structures of proteins and other bio-molecules via X-ray diffraction. This is the prime cause for the keen interest in protein crystallization. Recently published experimental and theoretical studies on protein… read more here.
Keywords: theoretical studies; crystallization; studies protein; experimental theoretical ... See more keywords
Design, Synthesis, and Theoretical Studies on the Benzoxadiazole and Thienopyrrole Containing Conjugated Random Copolymers for Organic Solar Cell Applications.
Sign Up to like & getrecommendations! Published in 2024 at "Macromolecular rapid communications"
DOI: 10.1002/marc.202400343
Abstract: In this study, six different donor-π-acceptor1-π-donor-acceptor2 type random co-polymers containing benzodithiophene as a donor, benzooxadiazole (BO), and thieno[3,4-c]pyrrole-4,6-dione (TPD) as acceptor, have been synthesized and characterized. In addition to the acceptor core ratio at different… read more here.
Keywords: benzoxadiazole thienopyrrole; aromatic bridge; synthesis theoretical; studies benzoxadiazole ... See more keywords
Density functional theoretical studies on electronic structural, optical and oxidation properties of thioxylated peptides
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2157-0
Abstract: Thioxylated peptide bond in simple dipeptides and tripeptides is found to amend the structural, optical and redox properties of the same relying on the position of substitution (N- and C-terminals). The electronic structural investigations show… read more here.
Keywords: structural optical; density functional; functional theoretical; theoretical studies ... See more keywords
Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe-nicotianamine complexes in graminaceous plants
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-022-05065-3
Abstract: Nicotianamine (NA) is one of the metal-chelating molecules found in higher plants in abundance. Synthesized by the enzyme nicotianamine synthase, NA has a major role in the transport of iron in plant tissues. This research… read more here.
Keywords: chemistry; plant tissues; theoretical studies; coordination chemistry ... See more keywords
Photophysics of Dihydroquinazolinone Derivatives: Experimental and Theoretical Studies
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Fluorescence"
DOI: 10.1007/s10895-017-2051-0
Abstract: Herein, we report the synthesis of two dihydroquinazolinone derivative 2-(2-Hydroxy-naphthalen-1-yl)-2, 3-dihydro-1H-quinazolin-4-one (1) and 2-(3-Methyl-thiophen-2-yl)-2,3-dihydro-1H-quinazolin-4-one (2) by using 2-aminobenzamide, 2-hydroxybenzaldehyde and 3-methyl thiophene-2-carboxaldehyde. The synthesized compounds were characterized by 1H NMR, 13C NMR, FT-IR and its… read more here.
Keywords: theoretical studies; dihydroquinazolinone derivatives; photophysics dihydroquinazolinone; derivatives experimental ... See more keywords
Synthesis and investigation of quinazoline derivatives based on 8-hydroxyquinoline as corrosion inhibitors for mild steel in acidic environment: experimental and theoretical studies
Sign Up to like & getrecommendations! Published in 2018 at "Ionics"
DOI: 10.1007/s11581-018-2817-7
Abstract: HCl pickling treatment is utilized to remove mill scales from mild steel (MS) surface at different temperatures up to 328 ± 2 K. In order to minimize the metal dissolution, newly multifunctional heterocycles based on 8-hydroxyquinoline namely 3-((8-hydroxyquinolin-5yl)-methyl)-2-phenylquinazolin-4(3H)-one… read more here.
Keywords: mild steel; theoretical studies; synthesis investigation; steel ... See more keywords
Theoretical studies on chiral formamide-mediated asymmetric allylation of aldimines
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Iranian Chemical Society"
DOI: 10.1007/s13738-019-01795-z
Abstract: Abstract The enantioselective allylation of simple aldimines has been studied making use of density functional theory calculations. The proposed reaction mechanism includes eight possible transition-state structures, four of them leading to the R and four… read more here.
Keywords: theoretical studies; studies chiral; chiral formamide; allylation ... See more keywords
Experimental and theoretical studies of a greener catalytic system for saturated hydrocarbon chlorination composed by trichloroisocyanuric acid and a copper(II) compound
Sign Up to like & getrecommendations! Published in 2018 at "Applied Catalysis A: General"
DOI: 10.1016/j.apcata.2018.06.003
Abstract: Abstract We are describing herein a new environmentally friendly catalytic system able to convert cyclohexane to chlorocyclohexane with 100% selectivity. The method was also applied to the chlorination of n-hexane and adamantane. The catalytic system… read more here.
Keywords: theoretical studies; system; chlorination; copper ... See more keywords
Optical properties of epitaxial Na 0.5 Bi 0.5 TiO 3 lead-free piezoelectric thin films: Ellipsometric and theoretical studies
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2016.09.078
Abstract: Abstract Ultra-thin Na 0.5 Bi 0.5 TiO 3 films were epitaxially deposited on (001)SrTiO 3 substrate by pulsed laser deposition. From the ellipsometric spectra collected in the photon energy range 2÷8.7 eV, real and imaginary parts… read more here.
Keywords: theoretical studies; lead free; optical properties; tio lead ... See more keywords
Theoretical studies of the pyranose ring under mechanical stress.
Sign Up to like & getrecommendations! Published in 2018 at "Carbohydrate research"
DOI: 10.1016/j.carres.2018.04.004
Abstract: In this work we use our Enforced Geometry Optimization (EGO) method to investigate conformational transitions in the pyranose ring under mechanical stress caused by external forces. We examine possible transitions and/or inversions induced by external… read more here.
Keywords: pyranose ring; theoretical studies; mechanical stress; ring mechanical ... See more keywords