Toward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations
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Date
2010
Journal Title
Journal ISSN
Volume Title
Publisher
AMER CHEMICAL SOC
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,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.
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Keywords
METAL-METAL INTERACTIONS, ELECTRON-TRANSFER, CHARGE-TRANSFER, COMPLEXES, TRANSITION, CHEMISTRY, RUTHENIUM, BOND, COMMUNICATION, METALLOCENES