Electronic Structure of Emission Wavelength of Binuclear Metal Complex

劔持雅弘, 石井知彦, 柘植清志, 佐々木陽一, 坂根弦太

複核金属錯体, 発光, 電子構造
Recently, the research of the metal complex having the luminescence phenomena is much attractive. However, it is very difficult to control the suitable color because the wavelength of the luminescence is difficult to predict before synthesizing. Therefore, the discussion with the electronic theory, including the quantum chemistry, is very useful to develop and to predict the expected color. For obtain the electronic structure of known metal complex, we calculate the molecular orbital by means of DV-Xα method with the structural data reported as a Crystallographic Information File(CIF). Therefore, we can discuss the experimental wavelength of luminescence quantitatively by investigating the relationship between the observed peak of wavelength of the luminescence and the electronic energy difference by mean of the molecule orbital calculation. First of all, we have discussed the wavelength of the emission spectrum of the bromine-bridged copper binuclear metal complex, whose peak position is changed continuously by changing the kind of the bidentate ligand molecule. From the analysis of the partial-density of states(p-DOSs) calculated by the molecule orbital calculation, a good relationship between the energy difference and the observed wavelength of the emission spectrum have been obtained. A part of our studies has already reported as a series of our research concept. In addition, the good relationship between the observed and the calculated results can also be obtained in same other kinds of dinuclear copper complexes.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

23

1&2

185

190