In addition, 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 also can be used to determine the stability of molecule with respect to their charge distribution. This approach could shed some light onto some molecular aspects that can contribute to the knowledge behind interactions of these molecules.Īnother 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. On the other hand, we present in this contribution a theoretical investigation in order to relate the inductive effect in these alkyl halides and analyze its dependence on the bond distance with respect to the variation of electronegativity of substituent atoms (–F, –Cl, –Br). We propose to relate these experimental distances with the dis(similarity) electrostatic and steric, using quantum similarity descriptors such as overlap and Coulomb indexes, with their Euclidean distances. In this paper was used the concept of chemical bond as minimization of equilibrium interactions determined by the bond distances at the experimental level. Nowadays, the most used theories are the molecular orbital theory and the valence bond method. Several concepts and theories have been proposed in the literature in order to explain the molecular chemical bond. Using an atomic approach of molecular quantum similarity performed by Cioslowski and Nanayakkara and the Molecular Quantum Similarity Indexes (MQSI) based on the electron density proposed by Carbó-Dorca and coworkers. In this contribution, our attention will be focused in the quantification of the molecular polarization from the point of view of the molecular bond in alkyl halides molecules such as 3HC–X, (X = F, Cl, Br) taken as example. The inductive effect is experimentally observable via molecular polarization of polar covalent bonds produced by electrostatic induction, due to differences in electronegativity between the atoms involved. According to the International Union of Pure and Applied Chemistry (IUPAC) the inductive effect is defined as transmission effect of charge on a chain of atoms via electrostatic induction.
The inductive effect is one of the most important electronic effects in chemistry. 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. 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.
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. We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence.
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