摘要
采用改进的半经验分子轨道法 (PPP SCF MO)计算了 15种三苯二恶嗪类染料分子的电子结构和电子光谱 ,计算得到的最大吸收峰波长与实验值较好的一致 ,计算得到的荧光跃迁能 ΔEfl 与荧光峰波数νfl 存在如下关系 :νfl =11 6 837ΔEfl+3 34 85 (k·cm- 1 ) ,r=0 95 47,并讨论了电子结构与光谱性能的关系。
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 DeltaE(fl), as nu(fl) = 11. 683 7DeltaE(fl) + 3.348 5 (k(.)cm(-1)), r = 0. 954 7. The relationship between structure of molecular and properties of electronic spectra has been discussed.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2002年第1期9-11,共3页
Spectroscopy and Spectral Analysis
基金
浙江省教委资助项目
