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Resorcinarene-Functionalised Imidazolium Salts as Ligand Precursors for Palladium-Catalysed SuzukiMiyaura Cross-Couplings
(WILEY-V C H VERLAG GMBH, 2013)
Three imidazolium salts based on a rigid resorcinarene platform (13) were synthesised and used as catalyst precursors in the SuzukiMiyaura cross-coupling of aryl halides with phenylboronic acid. In these pro-carbene ligands, ...
Copper-Catalysed Allylic Substitution Using 2,8,14,20-Tetrapentylresorcinarenyl-Substituted Imidazolium Salts
(WILEY-V C H VERLAG GMBH, 2015)
Unsymmetrical imidazolium salts, each having one nitrogen atom (N1) substituted by a cavity-shaped TPR group (TPR = 2,8,14,20-tetrapentylresorcinaren-5-yl), were tested in situ as proligands for the copper-catalysed allylic ...
Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds
(ELSEVIER SCIENCE BV, 2016)
The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and ...
Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms
(ELSEVIER SCIENCE BV, 2017)
Steel is an important material in industry. Adding heterocyclic organic compounds have proved to be very efficient for steel protection. There exists an empirical rule that the general trend in the inhibition efficiencies ...
A novel method for the calculation of bond stretching force constants of diatomic molecules
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)
Chemical hardness is one of the chemical reactivity descriptors of chemical species and this concept has widely benefited from the development of Density Functional Theory (DFT). In the present report, chemical hardness ...
A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity
(ELSEVIER SCIENCE BV, 2015)
In particular, in organic chemistry, the electronegativity of functional groups are taken into consideration significantly to predict reaction mechanism and to explain inductive effects of functional groups. In the present ...
A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness
(AMER CHEMICAL SOC, 2015)
This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ...
An alternative approach on the calculation of cohesive energy density and isothermal compressibility of alkali metal halides
(TAYLOR & FRANCIS LTD, 2017)
In the present paper, new and useful theoreticalmethods for the estimation of cohesive energy density (Ced) and isothermal compressibility (k(T)) of alkali metal halides are described. The mentioned theoretical methods ...
A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
(ELSEVIER SCIENCE BV, 2017)
In this computational study, the adsorption and corrosion inhibition properties of some novel quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (Q1), 2-amino-7-hydroxy-4-(p-toly ...
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 ...