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In recent years, a large amount of molecular organic and/or organometallic compounds have received considerable attention, due to the speculation that such assemblies would be well suited for use in a variety of applications, including, for example, information storage devices. The control and manipulation of the interactions between the components of such systems are therefore of great practical importance but present considerable conceptual challenges. These challenges can be met by combining experimental studies with theoretical calculations. We have ourselves analyzed and compared the electronic and geometrical structures of a large variety of molecular systems in which different carbon-containing units span several transition metal groups with the aid of density functional theory (DFT) tools.1-5 Specific examples based on recently synthesized molecules (Scheme 1) will be discussed to show how the DFT machinery can be used in synergy with experiments to calculate molecular structures, energies, as well as a wide variety of properties including mixed-valence, magnetism and UV-Vis absorption of these molecular materials. Structural similarities between these molecular systemd and carbon solid state compounds will be discussed.
Scheme 1. Recent examples of characterized organometallic wires.
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