引用本文:
傅旭春, 俞庆森, 梁文权. 氢键碱度的神经网络法计算[J]. 物理化学学报,
2000, 16(09): 844-849.
doi:
10.3866/PKU.WHXB20000916
Citation: Fu Xu-Chun, Yu Qing-Sen, Liang Wen-Quan. Calculation of Hydrogen-Bond Basicity by Artificial Neural Network Method[J]. Acta Physico-Chimica Sinica, 2000, 16(09): 844-849. doi: 10.3866/PKU.WHXB20000916
Citation: Fu Xu-Chun, Yu Qing-Sen, Liang Wen-Quan. Calculation of Hydrogen-Bond Basicity by Artificial Neural Network Method[J]. Acta Physico-Chimica Sinica, 2000, 16(09): 844-849. doi: 10.3866/PKU.WHXB20000916
English
Calculation of Hydrogen-Bond Basicity by Artificial Neural Network Method
Abstract:
The artificial neural network method is utilized to study the correlation between the overall hydrogen- bond basicity (Σβ2H ) values of 231 diverse compounds and their quantum chemical parameters. There are nonlinear relationships of theΣβ2H values with the quantum chemical parameters. The BP neural networks can predict theΣβ2H values when the neural units of the input layers are the quantum chemical parameters. The structures of the BP neural networks or the quantum chemical parameters are different when the compounds belong to different classes.
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Key words:
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Hydrogen-bond
- / Hydrogen-bond basicity
- / AMl method
- / Quantum chemical parameters
- / BP neural network
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