In the design of new functional materials, molecular systems have high advantageous characters. Since the molecule tends to keep its nature even in the assembled state, it seems not so difficult to design the bi-functional systems by combining the molecular building blocks with different characters. A good example may be the magnetic organic conductors composed of organic π donors and magnetic anions. The ability to design a molecule in molecular systems is another advantageous feature. The nature of frontier molecular orbitals, dominating most of the electronic properties of molecular materials, can be controlled to some extent by suitable design of the molecule, which makes, in principle, the rational design of the functional molecular materials. The development of single-component molecular metal may be a good example showing the validity of "frontier orbital design".
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