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根据文献参数以PPP-CI分子轨道方法计算了丁二烯类紫外吸收剂的最大吸收波长(λ(max)),其值与实测值一致。该类物质摩尔消光系数ε(max)>6.0×104,振子强度f>1。
The maximum absorption wavelength (λ (max)) of butadiene-based UV absorbers was calculated by PPP-CI molecular orbital method according to the literature parameters, and its value agrees with the measured value. The molar extinction coefficient ε (max) of these species is> 6.0 × 104, and the oscillator strength f> 1.