Improving problem-solving skills is a basic requirement in present education. Logic programming languages, often used in the area of artificial intelligence and expert systems, are very much suitable for developing problemsolving skills. This paper presents a computer-based tool for solving different chemical problems (calculation of quantum numbers, description of electron configurations of at...

Electrostatic probe measurements for low-pressure inductively coupled SF(6) plasmas are performed. From the current-voltage (I-V) curves of probe, the saturation currents of the positive ions and electrons and the electron temperature are measured. The electronegativity and the negative ion density are deduced by using the ratios of these parameters at three adjacent pressure points. The positi...

Knowledge of the electronic structure and properties of element 114 is important for its chemical identification. By comparing its behaviour with that of the lighter group 14 homologues, its position in the periodic table can be confirmed. In this work, we investigate the electron affinity (EA) of element 114, together with its lighter homologues in group 14, Sn and Pb [1]. Electron affinity is...

Abstract We review the early works which were precursors of Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and exact formulation Theory by Hohenberg Kohn’s theorem, we will introduce electronegativity theory hard soft acids bases. also present a general introduction to Fukui functions, their relation with nucleophilicity electrophilicity, an emphasis towards impo...

A novel approach that combines neural networks, computer docking and quantum mechanical method is developed to design potent aldose reductase inhibitors (ARIs). Neural networks is employed to determine the quantitative structure-activity relationship (QSAR) among the known ARIs. The physical descriptors of the neural networks, such as electronegativity and molar volume, are evaluated with first...

An attempt is made to explain the E-C formalism for ionic interactions in terms of the ionic approximation to chemical bonding. Dravo's E-C equation is seen to be a first approximation to the bond energy equation as it is given by the ionic bonding approach. The meaning of the ratio C/E is discussed and its relation with the hardness and softness of interacting species, as these occur in Pearso...

On the basis of the previous models of inductive and steric effects, ‘inductive’ electronegativity and molecular capacitance, a range of new ‘inductive’ QSAR descriptors has been derived. These molecular parameters are easily accessible from electronegativities and covalent radii of the constituent atoms and interatomic distances and can reflect a variety of aspects of intraand intermolecular i...

Iron(II) porphyrins complex with many organochlorine compounds and oxidize by dechlorinating them. For a series of trichloromethyl derivatives, CCl3R (R 5 NO2, CHCl2, CN, Cl, COO, CH3, H, C(O)NH2, and CH2OH), heme oxidation occurred in two consecutive steps: heme-CCl3R complexation, and (usually slower) inner-sphere electron transfer. Stability of the intermediate CCl2R radical, which is strong...