Abstract
Applicability of the fragmental approach developed in the framework of the QSPR methodology to prediction of the molecular polarizability of various classes of organic compounds is demonstrated. The model proposed allows reliable prediction of the molecular polarizability of organic compounds based on their chemical composition and a set of fragmental descriptors, which characterize the multiple and aromatic bonds as well as fused aromatic systems.
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Zhokhova, N.I., Baskin, I.I., Palyulin, V.A. et al. Fragmental descriptors in QSPR: application to molecular polarizability calculations. Russian Chemical Bulletin 52, 1061–1065 (2003). https://doi.org/10.1023/A:1024736719258
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DOI: https://doi.org/10.1023/A:1024736719258