Theoretical model for the polarization molecular and Hückel treatment of PhosphoCyclopentadiene in an external electric field: Hirschfeld study

摘要

In this study we relate the Hückel method and molecular polarization of PhosphoCyclopentadiene (P-cyclopentadiene) with respect to the Cyclopentadienyl, and its consequent separation of charges of particular set of conjugated diene systems. The Hückel method and Molecular Polarization of P-cyclopentadiene is expressed as a function of the induced polarizability of Cyclopentadienylin an external electric field, presenting a technique to express the molecular polarizabilities and Hückel method of diene systems as a function of another in an external electric field, using local quantum similarity index (LQSI) based on the Hirschfeld partitioning in the framework of conceptual density functional theory, this index was introduced in the molecular polarization of cyclopentadienyl in an external electric field and in the secular determinant of the Hückel method applied to the Cyclopentadienylin order to express the molecular polarization and Hückel method as a function of P-cyclopentadiene using six local similarity index: Overlap, Overlap-Interaction, Coulomb, Coulomb-Interaction, Overlap-Euclidian distance and Coulomb-Euclidian distance.The topo-geometrical superposition approach (TGSA) was used as method of alignment, which allows us to obtain high results in the proposed LQSIs, this method to be a straightforward procedure to cope with the problem of relative orientation of the molecules when evaluating, developing a new technique that will allow us to study structural systems that differ in one atom in its structure, and proposing methodologies for future studies on a much broader range of systems in which the Hückel method and molecular polarization of two species that differ only in one atom in its structure can be approximated in this way.