title: Minimizing the risk of reporting false aromaticity and antiaromaticity in inorganic heterocycles following magnetic criteria.
abstract: Although aromaticity is a concept in chemistry, in the last years, special efforts have been carried out in order to propose theoretical strategies to quantify it as a property of molecular rings. Among them, perhaps the computation of nucleus independent chemical shifts (NICSs) is the most commonly used, since it is possible to calculate it in an easy and fast way with most used quantum chemistry software. However, contradicting assignments of aromaticity by NICS and other methods have been reported in the literature, especially in studies concerning inorganic chemistry. In this Article is proposed a new and simple strategy to use the NICS information to assess aromaticity, identifying the point along the axis perpendicular to the molecular plane where the in-plane component of NICS becomes zero; it is called free of in-plane component NICS (FiPC-NICS). This spatial point is proposed as secure to consider NICS as an aromaticity descriptor; this simple proposal is evaluated in borazine and cyclotriphosphazenes. The results are compared with carefully examined aromatic stabilization energies and magnetically induced current-density analysis.
authors.affiliation: Departamento de Ciencias Químicas, Facultad de Ciencias Exactas Universidad Andres Bello , República 275, Santiago, Chile.
authors.forename: Juan J
authors.initials: JJ
authors.lastname: Torres-Vega
authors.forename: Alejandro
authors.initials: A
authors.lastname: Vásquez-Espinal
authors.forename: Julio
authors.initials: J
authors.lastname: Caballero
authors.forename: María L
authors.initials: ML
authors.lastname: Valenzuela
authors.forename: Luis
authors.initials: L
authors.lastname: Alvarez-Thon
authors.forename: Edison
authors.initials: E
authors.lastname: Osorio
authors.forename: William
authors.initials: W
authors.lastname: Tiznado
mesh_terms: D017554:Carbon Compounds, Inorganic / Q000737:chemistry*; D004574:Electromagnetic Fields; D006571:Heterocyclic Compounds / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D060328:Magnetic Phenomena; D011789:Quantum Theory
chemical_list: D017554:Carbon Compounds, Inorganic; D006571:Heterocyclic Compounds; D006841:Hydrocarbons, Aromatic