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Now showing items 11-20 of 31
A new method for calculation of molecular hardness: A theoretical study
(ELSEVIER SCIENCE BV, 2015)
The chemical hardness introduced by Pearson in 1960s is an extremely useful theoretical descriptor. It is apparent that principles such as hard and soft acids and bases (HSAB) and maximum hardness principle (PMH) related ...
Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches
(SPRINGER, 2016)
Density functional theory (DFT) calculations and atomistic Monte Carlo simulations were performed on hexahydro-1,3,5-triphenyl-s-triazine (Inh1), hexahydro-1,3,5-p-tolyl-s-triazine (Inh2), hexahydro-1,3,5-p-methoxyphenyl ...
Subtle Steric Effects in Nickel-Catalysed Kumada-Tamao-Corriu Cross-Coupling Using Resorcinarenyl-Imidazolium Salts
(WILEY-V C H VERLAG GMBH, 2013)
Three resorcinarene-cavitands bearing a 3-R-1-imidazolylium substituent (R = alkyl) grafted to the wider rim of the cavitand (1-3) were assessed in the Kumada-Tamao-Corriu cross-coupling of aryl halides with arylmagnesium ...
Calculating the CO-factored force constants of tricarbonyl complexes with C-s symmetry
(ELSEVIER SCIENCE SA, 2010)
The maximum value of the sum of the interaction constants is used as an additional constraint to solve the CO-factored force fields of tricarbonyl complexes with C-s symmetry. The solution obtained led to the equations by ...
The Nature of the Crustal Structure of the Eastern Anatolian Plateau, Turkey
(TAYLOR & FRANCIS LTD, 2010)
The Eastern Anatolian Plateau (EAP) of Turkey, with an elevation ranging from 1700 to 2000 m, is located between the Eastern Pontide Arc to the north and the Arabian Platform to the south. In this region, pre-Maastrichtian ...
Deep crustal structure of northwestern part of Turkey
(ELSEVIER SCIENCE BV, 2010)
The deep crustal structure of the Polatli-Nallihan-Karasu (NW Turkey) area was investigated by Magnetotelluric and Transient Electromagnetic measurements. All measurements were acquired as part of a national project called ...
The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity
(ELSEVIER SCIENCE BV, 2016)
In this work, we have attempted to explore whether the nucleophilicity equalization principle can be conceived analogous to the well-established electronegativity, hardness, and electrophilicity equalization principle. ...
Palladium-catalysed Suzuki-Miyaura cross-coupling with imidazolylidene ligands substituted by crowded resorcinarenyl and calixarenyl units
(SCIENTIFIC TECHNICAL RESEARCH COUNCIL TURKEY-TUBITAK, 2015)
Two N-heterocyclic carbene (NHC) palladium complexes of formula [PdBr2 (NHC)(pyridine)] in which the carbenic ring is flanked by sterically crowded cavitand substituents were prepared from appropriate imidazolium salts ...
Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
(ELSEVIER SCIENCE BV, 2016)
The adsorption and corrosion inhibition properties of three piperidine derivatives namely, (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine 4 yl) 2,5-dimethoxybenzenesulfonamide (FMPPDBS), (1-(5-fluoro-2-(methylthio) ...
Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study
(ELSEVIER SCIENCE BV, 2016)
Amino acids are biologically important organic compounds in the human body which contain two important functional groups namely: -NH2 (amine) and -COOH (carboxylic acid) in their structures. In the present work, corrosion ...