Browsing Faculty of Natural and Agricultural Sciences by Subject "Density functional theory"
Now showing items 1-4 of 4
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A comparison of low and high activity precatalysts: do the calculated energy barriers during the self-metathesis reaction of 1-octene correlate with the precatalyst metathesis activity?
(Wiley, 2014)The self-metathesis reaction of 1-octene with several wellknown Grubbs-type precatalysts and the new Z-selective Grubbs precatalyst were studied with molecular modeling. The obtained Gibbs-free energy values for all the ... -
Density functional theory prediction of the aqueous speciation of ZrF4 and HfF4
(SAIMM, 2018)Computational chemistry was used to make predictions regarding the stepwise hydrolysis and fluoride dissociation reactions of ZrF4 and HfF4 in aqueous solutions. Specifically, density functional theory was used to predict ... -
Electrochemical and Theoretical Studies on Amino Phosphonates as Efficient Corrosion Inhibitor for N80 Steel in Hydrochloric Acid Solution
(ESG, 2014)Amino phosphonate compounds, namely, dimethyl-(4-methoxyphenyl) (phenylamino) methyl phosphonate (DMMP) and dimethyl phenyl (phenylamino) methylphosphonate (DPMP) were synthesized and studied as inhibitors for N80 steel ... -
Synthesis, crystal structure, electrochemical and anti-corrosion studies of Schiff base derived from o-toluidine and o-chlorobenzaldehyde
(Elsevier, 2017)In this report, a Schiff base, E-N-(2-chlorobenzylidiene)-2-methylaniline, has been synthesized and characterized using Elemental analysis, MS, FTIR, and NMR (1H and 13C) spectroscopic techniques. The structure of the ...