title: Toward the synthetic control of the HOMO-LUMO gap in binuclear systems: insights from density functional calculations.
abstract: Computational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl units are linked through the dianion of fused ring ligands such as pentalene, s-indacene, dicyclopenta-[b,g]-naphthalene, dicyclopenta-[b,i]-anthracene and dicyclopenta-[b,l]-tetracene. Our DFT calculations on the title organometallic complexes suggest a controlled decrease in the HOMO-LUMO gap, which is desirable for studies on electron-transfer phenomena, as well as the design potential devices for molecular electronic purposes.
authors.affiliation: Departamento de Ciencias Quimicas, Universidad Andres Bello, Republica 275, Santiago, Chile.
authors.forename: Alvaro
authors.initials: A
authors.lastname: Muñoz-Castro
authors.forename: Desmond
authors.initials: D
authors.lastname: Mac-Leod Carey
authors.forename: Cesar
authors.initials: C
authors.lastname: Morales-Verdejo
authors.forename: Ivonne
authors.initials: I
authors.lastname: Chávez
authors.forename: Juan Manuel
authors.initials: JM
authors.lastname: Manríquez
authors.forename: Ramiro
authors.initials: R
authors.lastname: Arratia-Pérez
mesh_terms: D003198:Computer Simulation; D005296:Ferrous Compounds / Q000737:chemistry*; D008024:Ligands; D008956:Models, Chemical
chemical_list: D005296:Ferrous Compounds; D008024:Ligands