title: Electronic analysis of vanadium and iron complexes containing distorted aromatic rings.
abstract: Aromatic rings can suffer severe distortions upon substituting transition metal centers with certain kinds of organometallic compounds. This property is very interesting because aromaticity can remain despite the deformation. Theoretical calculations at the density functional theory level were carried out on two such structures containing vanadium and iron centres [(C5H5-V-H)(2)C6H6 and (CpFe)(2)C6(CH3)(6)] in order to analyze the nature of the bonds as well as the magnitude of the prevalent aromaticity and how this depends on the electronic characteristics around each metal atom. The analysis of aromaticity was carried out on the basis of known methods, such as HOMA and FLU, with consistent results. The results also show features that suggest a possible catalytic behavior of the species under study.
authors.affiliation: Instituto de Investigaciones en Materiales, Departamento de Polímeros, Universidad Nacional Autónoma de México, Circuito exterior s/n, Ciudad Universitaria, Coyoacán 04510, México, D.F., Mexico. ipzaragoza@iim.unam.mx
authors.forename: Irineo Pedro
authors.initials: IP
authors.lastname: Zaragoza
authors.forename: Roberto
authors.initials: R
authors.lastname: Salcedo
authors.forename: Ulises
authors.initials: U
authors.lastname: Miranda-Ordoñez
authors.forename: Jesús
authors.initials: J
authors.lastname: Muñiz
authors.forename: Luis Enrique
authors.initials: LE
authors.lastname: Sansores
mesh_terms: D001665:Binding Sites; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry; D014639:Vanadium / Q000737:chemistry*
chemical_list: D006841:Hydrocarbons, Aromatic; D009942:Organometallic Compounds; D014639:Vanadium; D007501:Iron