Articles with "electrochemical dft" as a keyword



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Structural, spectral, electrochemical and DFT studies of two mononuclear manganese(II) and zinc(II) complexes

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Published in 2017 at "Polyhedron"

DOI: 10.1016/j.poly.2016.11.032

Abstract: Abstract Two mononuclear M(II) complexes, [M(L2)2]·CH3OH (M = Mn(1) and Zn(2), HL2 = 1-(2-{[(E)-3,5-dibromo-2-hydroxybenzylidene]amino}phenyl)ethanone oxime), were synthesized via complexation of corresponding M(II) acetate with HL1 (2-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-1,2-dihydroquinazoline-3-oxide, H is the deprotonatable hydrogen) originally. During the reaction, the C–N bond in… read more here.

Keywords: dft; two mononuclear; geometry; electrochemical dft ... See more keywords
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Electrochemical and DFT studies of brass corrosion inhibition in 3% NaCl in the presence of environmentally friendly compounds

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Published in 2019 at "Scientific Reports"

DOI: 10.1038/s41598-019-52635-2

Abstract: The effects of adenine, salicylaldoxime and 4(5)-methylimidazole on brass corrosion in NaCl were investigated. The investigation comprised electrochemical techniques, scanning electron microscopy and quantum chemical calculation. The results obtained by polarization measurements show that the… read more here.

Keywords: dft studies; inhibition; corrosion; studies brass ... See more keywords