Semiempirical quantum chemical method and artificial neural networks applied for lambdamax computation of some azo dyes.
The maximum absorption wavelengths of 31 azo dyes have been calculated by two comprehensive methods using the semiempirical quantum chemical method, PM3, and the weight decay based artificial neural network (WD-ANN) or the early stopping based artificial neural network (ES-ANN). The average absolute errors of WD-ANN and that of ES-ANN are 10.07 nm and 12.40 nm, respectively. These results are much better than the results using ZINDO/S with the default value (0.585) only.
Li
Guo-Zheng
GZ
Institute of Image Processing and Pattern Recognition, Shanghai Jiao Tong University, Shanghai, China 200030. lgz@ajtu.edu.cn
Yang
Jie
J
Song
Hai-Feng
HF
Yang
Shang-Sheng
SS
Lu
Wen-Cong
WC
Chen
Nian-Yi
NY