Search results

Sort By:

Limit search:

QSPR study for the prediction of half-wave potentials of benzoxazines by heuristic method and radial basis function neural network

100%

Liu H., Wen Y., Luan F., Gao Y., Li X.

Open Chemistry

2009

vol. 7

issue 3

439-445

The half-wave potential (E1/2) is an important electrochemical property of organic compounds. In this work, a quantitative structure-property relationship (QSPR) analysis has been conducted on the half-wave reduction potential (E1/2) of 40 substituted benzoxazines by means of both a heuristic method (HM) and a non-linear radial basis function neural network (RBFNN) modeling method. The statistical parameters provided by the HM model (R2 =0.946; F=152.576; RMSCV=0.0141) and the RBFNN model (R2=0.982; F=1034.171 and RMS =0.0209) indicated satisfactory stability and predictive ability. The obtained models showed that benzoxazines with larger Min valency of a S atom (MVSA), lower Relative number of H atom (RNHA) and Min n-n repulsion for a C-H bond (MnnRCHB) and Minimal Electrophilic Reactivity Index for a C atom (MERICA) can be more easily reduced. This QSPR approach can contribute to a better understanding of structural factors of the organic compounds that contribute to the E1/2, and can be useful in predicting the E1/2 of other compounds. [...]

Refine search results

1 Open Chemistry

1 2009

1 Gao Y.

1 Li X.

1 Liu H.

1 Luan F.

1 Wen Y.

Search results

QSPR study for the prediction of half-wave potentials of benzoxazines by heuristic method and radial basis function neural network