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Topological Model on the Inductive Effect in Alkyl Halides using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory


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1 Grupo de Quimica Cuantica y Teorica, Universidad de Cartagena, Programa de Quimica, Cartagena de Indias, Colombia
 

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-typeorbital basis set. In addition, in this studywe 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.
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  • Topological Model on the Inductive Effect in Alkyl Halides using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

Abstract Views: 56  |  PDF Views: 2

Authors

Alejandro Morales-Bayuelo
Grupo de Quimica Cuantica y Teorica, Universidad de Cartagena, Programa de Quimica, Cartagena de Indias, Colombia
Ricardo Vivas-Reyes
Grupo de Quimica Cuantica y Teorica, Universidad de Cartagena, Programa de Quimica, Cartagena de Indias, Colombia

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-typeorbital basis set. In addition, in this studywe 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.