Browsing Faculty of Natural and Agricultural Sciences by Subject "DFT"
Now showing items 1-10 of 22
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Application of new isonicotinamides as a corrosion inhibitor on mild steel in acidic medium: Electrochemical, SEM, EDX, AFM and DFT investigations
(Elsevier Science Bv, 2015)Corrosion inhibition effect of 2-(2-(2-phenyl)-3-(isonicotinamido)-4-oxothiazolidin-5-yl) acetic acid (PITA) and N-(2-phenyl-4-oxothiazolidin-3-yl)-isonicotinamide (POTI) on mild steel corrosion in 15% HCl solution was ... -
Coordination behaviours of new (bidentate N,O-chelating) Schiff bases towards copper(II) and nickel(II) metal ions: synthesis, characterization, antimicrobial, antioxidant, and DFT studies
(SpringerSpringer, 2017)Two Schiff bases, HL1 and HL2, were synthesized in two different reactions involving 2-hydroxynaphthaldehyde with 2-amino-6-methylbenzothiazole and 2-amino-6-florobenzothiazole respectively. Copper(II) and nickel(II) ... -
Density functional theory study with and without COSMO of H2SO4 reactions in an aqueous environment for metal extraction
(Wiley, 2019)In a recent study investigating the suitability of solvent extraction (SX) for the separation of Ta and Nb, it was shown that speciation data would be required to help explain the data obtained. As traditional speciation ... -
A DFT computational study of phosphine ligand dissociation versus hemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis
(Taylor & Francis, 2008)Using density functional theory, the metathesis reaction of 1-octene in the presence of a Grubbs-type ruthenium alkylidene complex bearing a chelating pyridinyl alcoholate ligand, [RuCl(L)(O∧ N)( = CHPh)] (L = H2IMes or ... -
DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst
(Springer, 2009)The productive self-metathesis reaction of 1-octene in the presence of the Phobcat precatalyst [RuCl2(Phoban-Cy)2(=CHPh)] using density functional theory was investigated and compared to the Grubbs 1 precatalyst ... -
DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants – a molecular dynamics study
(Elsevier, 2019)Solvent extraction (SX) is a powerful method for both the separation and extraction of metals, resulting in high purity metals. The transition metals tantalum (Ta) and niobium (Nb) are of considerable significance, for ... -
DFT–based QSAR Study of Substituted Pyridine–Pyrazole Derivatives as Corrosion inhibitors in Molar Hydrochloric Acid
(ESG, 2014)Quantum chemical calculations, based on DFT methods at B3LYP/6-31G** level of theory, were performed, by means of the G03 set of programs, on four pyridine-pyrazole compounds. The objective of this work was ... -
Electrochemical, thermodynamic and quantum chemical studies of synthesized benzimidazole derivatives as corrosion inhibitors for N80 steel in hydrochloric acid
(Elsevier, 2016)The inhibitive action of synthesized benzimidazole derivatives, namely: 2-(1-(morpholinomethyl)-1H-benzo[d]imidazol-2-yl)phenol (MBP), 2-(1-((piperazine-1-yl)methyl)-1H-benzo[d]imidazol-2-yl)phenol (PzMBP) and 2-(1-((pip ... -
Experimental and DFT investigation of the 1-octene metathesis reaction mechanism with the Grubbs 1 precatalyst
(Elsevier, 2006)Using density functional theory the metathesis reactions of 1-octene in the presence of Grubbs 1 [RuCl2(PCy3)2( CHPh)] is investigated. At the GGA-PW91/DNP level, the complete geometry optimization and the activation ... -
Experimental and quantum chemical studies of synthesized triazine derivatives as an efficient corrosion inhibitor for N80 steel in acidic medium
(Elsevier, 2015)Corrosion inhibition of N80 steel in a 15% HCl solution was studied using two synthesized triazine derivatives, namely: N2-(4-(2-amino-6-(4-methoxyphenyl)pyrimidine-4-yl)phenyl)-N4,N6-diphenyl-1,3,5-triazine-2,4,6-triamine ...