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السجلات المعروضة 1 -- 10 من 23
Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells
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Wiley-Liss Inc.
, 2019 , Article)
Quantum chemical calculations based on DFT are employed to study the electronic structure and binding affinity of chelators used in the removal of iron sulphide scales. Three chelating agents, EDTA, HEDTA, and DTPA, are ...
TDDFT Investigation of the hybrid organic inorganic perovskite: CH 3 NH 3 PbC 3
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Institute of Electrical and Electronics Engineers Inc.
, 2019 , Conference Paper)
Hybrid organic-inorganic metal perovskites (chemical formula: ABX3, A-organic cation, B-metal ion, X-halide) are the latest advancement for increasing efficiency in thin-film solar cells or Dye Solar Cells (DSC). They have ...
Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base
(
Springer Verlag
, 2017 , Article)
A new compound based on the D-π-A concept, where D = dimethylamino-phenyl and A = naphthoic acid, separated by an imine motif, was designed, synthesized and characterized. The spectral, energetics, and structural characteristics ...
Design, structural, C–H….H–C supramolecular interactions and computational investigations of Cd(N∩N″)X2 complexes based on an asymmetrical 1,2-diamine ligand: physicochemical and thermal analysis
(
Taylor and Francis Ltd.
, 2019 , Article)
Complexes [N∩N″CdX2] (X = Cl (1), I (2) and N∩N″ is N1,N1,N2-triethylethane-1,2-diamine) are reported. The desired complexes were prepared under identical synthetic conditions and characterized by ESI-MS, UV-vis, CHN-elemental ...
XRD/HSA, noncovalent interactions and influence of solvent polarity on spectral properties of dithiocarbazate schiff base and its cis-Cu(II) complex: Experimental and theoretical studies
(
Elsevier
, 2021 , Article)
A N,S-bidentate ligand (LH) was synthesized via the condensation of S-benzyldithiocarbazate with acetophenone. The produced Schiff base ligand was reacted with a copper(II) salt to yield a neutral cis-Cu(II) complex. The ...
Kinetic study of the thermo-oxidative decomposition of metformin by isoconversional and theoretical methods
(
Elsevier
, 2020 , Article)
The drug metformin is the most prescribed drug to treat type II diabetes and has been recently reported to have anticancer activities. Because of its wide use, its potential risk on the environment is extremely concerning. ...
One minute microwave synthesis of [O2N-Ph-CH2-Py = N(Me)2]+[Cl]− ionic liquid: XRD/HSA-interactions, physicochemical, optical, thermal and A DFT/TD-DFT analysis
(
Elsevier
, 2021 , Article)
1-(4-nitrobenzyl)-4-dimethylaminopyridinium chloride, [O2N-Ph-CH2-Py = N(Me)2]+[Cl]−, was made available in good yield and within one minute using microwave assisted reaction (MW). The ionic liquid product resonance structure ...
Physicochemical Properties of Derivatives of N,N-Dimethylamino–cyclic–chalcones: Experimental and Theoretical Study
(
Wiley-Blackwell
, 2016 , Article)
A series of three N,N-dimethyl-amino-cyclic-chalcones chromophores of the D-π-A type (1-3) where, (Donor= N,N-dimethyl-aniline) and Acceptor= indan-1-one (1), 3,4-dihydro-2H-naphthalen-1-one (2) and 3,4,5-tetrahydro-benz ...
Synthesis of novel Cubane [Ni4(O∩O)4(OCH3)4(OOH)4] cluster: XRD/HSA-interactions, spectral, DNA-binding, docking and subsequent thermolysis to NiO nanocrystals
(
Elsevier
, 2020 , Article)
Under liquid-state vibration ultrasonic mode, the Ni4(O∩O)4(OCH3)4(OOH)4 complex [O∩O-bidentate ligand = 4,4,4-trifluoro-1-phenylbutane-1,3-dione] was synthesized from metal precursor and ligand in 10% H2O2/MeOH media, as ...
DFT investigation of H2S and SO2 adsorption on Zn modified MoSe2
(
Elsevier
, 2022 , Article)
Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H2S and SO2 molecules on pristine and Zn doped MoSe2 ...