Toward the synthetic control of the HOMO-LUMO gap in binuclear systems: insights from density functional calculations.
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.
Muñoz-Castro
Alvaro
A
Departamento de Ciencias Quimicas, Universidad Andres Bello, Republica 275, Santiago, Chile.
Mac-Leod Carey
Desmond
D
Morales-Verdejo
Cesar
C
Chávez
Ivonne
I
Manríquez
Juan Manuel
JM
Arratia-Pérez
Ramiro
R
D003198:Computer Simulation; D005296:Ferrous Compounds / Q000737:chemistry*; D008024:Ligands; D008956:Models, Chemical
D005296:Ferrous Compounds; D008024:Ligands