摘要：
Much attention has been paid to the organic optoelectronic functional materials for recently years. The quantum chemistry research can predicate geometrical and electronic structures, energy band and corresponding macroscopical information. Under certain conditions, it can also devise and filter functional compounds based on the structures and properties.1-3 Our group has studied some excellent optoelectronic organometallic coordinations in four aspects: (1) electronic spectrum and tune the bands of luminescence4,5; (2) the functional of central metal6; (3) structural and electronic spectrum properties of two excimers7; (4) using the mechanism of charge transport, predicating charge transport properties and enhancing carrier mobilities.
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