Toward the synthetic control of the HOMO-LUMO gap in binuclear systems: Insights from density functional calculations

Alvaro Muñoz-Castro, Desmond Mac-Leod Carey, Cesar Morales-Verdejo, Ivonne Chávez, Juan Manuel Manríquez, Ramiro Arratia-Pérez

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4175-4178
Number of pages4
JournalInorganic Chemistry
Volume49
Issue number9
DOIs
Publication statusPublished - 3 May 2010

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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