Entropy, Vol. 28, Pages 67: Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach

Entropy doi: 10.3390/e28010067

Authors:
Mingxin Xu
Yilin Zhao
Hui Li
Paul W. Ayers
Dandan Liu
Qingchun Wang
Dongbo Zhao

Accurately and efficiently predicting redox potentials and Hammett constants using simple density-based functions derived from information-theoretic approach (ITA) quantities remains an unresolved challenge. In this work, we employ two recently proposed protocols, DL(ITA) (deep learning) and QML(ITA) (quantum machine learning), to a broad range of quinone derivatives with available experimental data. The molecular electrostatic potential (MEP) at the nucleus of the acidic atom and the sum of valence natural atomic orbital (NAO) energies are used within a linear regression (LR) framework to assess the first redox potentials and Hammett parameters of these quinone derivatives. The DL(ITA) protocol enables the construction of a transferable model trained on quinone derivatives that can be applied to both quinone and non-quinone systems. Interestingly, the QML(ITA) model exhibits superior performance compared to the DL(ITA) approach. Moreover, the structure of the QML(ITA) method suggests that it may be readily implemented on real quantum hardware in the near future.

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Mingxin Xu www.mdpi.com