Abstract
We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS) with the Topo-Geometrical Superposition Algorithm (TGSA) alignment method and the chemical reactivity in the density function theory (DFT) context, all calculations were carried out with Amsterdam Density Functional (ADF) code, using the gradient generalized approximation (GGA) and local exchange correlations PW91, in order to characterize the electronic effect by atomic size in the halogens group using a standard Slater-type-orbital basis set. In addition, in this study we introduced news molecular bonding relationships in the inductive effect and the nature of the polar character in the C–H bond taking into account the global and local reactivity descriptors such as chemical potential, hardness, electrophilicity, and Fukui functions, respectively. These descriptors are used to find new alternative considerations on the inductive effect, unlike to the binding energy and dipole moment performed in the traditional organic chemical.
Highlights
The inductive effect is one of the most important electronic effects in chemistry [1]
The results reported in this work are those associated with the molecular quantum similarity indexes, followed by results of the relationship of bond proposed, and the results of the reactivity descriptors
The high values associated with the (MQS) of Coulomb are justified, taking into account that the alkyl halides are taken as examples of hydrocarbon derivatives in which one or more C–H bonds are replaced by C–X bonds (X = F, Cl, Br), and the similarity of C–X bond is the result of dis(similarity) in the carbon sp3 hybrid orbital; in this sense, studies based on the molecular orbital theory suggest that the hybrid orbital of the halogen is due to one small proportion p and to the s character [80]; see Figure 2
Summary
The inductive effect is one of the most important electronic effects in chemistry [1]. Journal of Quantum Chemistry distance with respect to the variation of electronegativity of substituent atoms (–F, –Cl, –Br) This approach could shed some light onto some molecular aspects that can contribute to the knowledge behind interactions of these molecules. Another reason for carrying out this study is to relate the dis(similarity) between the inductive effect and the nature of chemical bond with differences of electronegativity between atoms. This approach suggests a new perspective to the treating of the chemical bond with the inductive effect, taking into account that the search for new interpretations is a field of great interest in organic physical chemistry; in addition to the inductive effect can be used to determine the stability of molecule with respect to their charge distribution [24,25,26]
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