Browsing by Author "Manuel Mariquez, Juan"

Now showing 1 - 1 of 1
  • Thumbnail Image
    Item
    Toward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations
    (AMER CHEMICAL SOC, 2010) Munoz Castro, Alvaro; Mac Leod Carey, Desmond; Morales Verdejo, Cesar; Chavez, Ivonne; Manuel Mariquez, Juan; Arratia Perez, Ramiro
    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,l]-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.