Abstract

DURAND-NICONOFF, José Sergio; MATUS, Myrna H.; JUAREZ-CERRILLO, Sergio Francisco  and  GUERRERO, Tomás. Molecular topology and the Hückel treatment: the topological method in chemistry. Educ. quím [online]. 2023, vol.34, n.2, pp.26-39.  Epub Aug 28, 2023. ISSN 0187-893X.  https://doi.org/10.22201/fq.18708404e.2023.2.83602.

Topology is an area in mathematics that is not included in the courses of a Chemistry student; although it is important for a variety of relevant chemical sciences phenomena, such as simple molecular structures, the study of electronic properties through the spatial distribution of the frontier orbitals, or the macromolecules conformations and their supramolecular arrangements. In this work, the concept of topological space is discussed as a mathematical model of a molecular system. This model is a complementary tool for methods of quantum mechanics and provides valuable information about a molecular structure within the connectivity pattern between the atoms of the molecule. In this contribution, a model is built for the case of a discrete set as an antecedent for the study of the topological space as a continuous case.

Keywords : Graphs; topological invariant; linear regression; molecule; topology.

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