[Electronic spectra of triphenodioxazines dyes by modified PPP-MO method].
The triphenodioxazines dyes have good colour and luster, excellent colour fastness to light, and strong painted. They are used as the dyes and pigment extensively, and also be used as the photoelectronic transformation, laser dyes and far-infrared anti-radiation material. The colour and constitution of triphenodioxazines dyes were evaluated by means of the modified PPP-SCF-MO method with variable R, beta approximation. The calculated wavelengths of maximum absorption are in good agreement with experimental results. It was found that there exists a good correlated relationship between the wavenumber of fluorescence maximum nu fl and the calculated fluorescence emission energy delta Efl, as nu fl = 11.6837 delta Efl + 3.3485(k.cm-1), r = 0.9547. The relationship between structure of molecular and properties of electronic spectra has been discussed.
Wang
Xue-jie
XJ
Department of Chemistry, Zhejiang Education Institute, Hangzhou 310012, China.