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- W2950952258 abstract "A Quantitative Structure−Property Relationship (QSPR) is developed for the O−H bond dissociation energy (BDE) of a set of 78 phenols. The data set was composed of monosubstituted, disubstituted, and polysubstituted phenolic derivatives containing substituents with different steric and electronic effects in the ortho-, meta-, and para-positions of the aromatic ring. The proposed model, derived from multiple linear regression, contains seven descriptors calculated solely from the molecular structure of compounds. The average absolute relative errors are 1.37% (R2 = 0.8978; SD: 6.67) and 1.13% (R2 = 0.9076; SD: 4.26) for the working set (62 compounds) and the prediction set (16 compounds), respectively. These results are better than those obtained from DFT calculations, QSAR approach, and correlations with Hammet parameters." @default.
- W2950952258 created "2019-06-27" @default.
- W2950952258 creator A5053413687 @default.
- W2950952258 creator A5056951996 @default.
- W2950952258 date "2003-05-27" @default.
- W2950952258 modified "2023-09-27" @default.
- W2950952258 title "A QSPR Study of O—H bond Dissociation Energy in Phenols." @default.
- W2950952258 cites W2160992053 @default.
- W2950952258 doi "https://doi.org/10.1002/chin.200321215" @default.
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