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2D and 3D-QSPR Models for the Fluorophilicity of Organic Compounds in Consideration of Chirality by Gui-Xiang Hu; Jian-Wei Zou; Min Zeng; Shan-Fei Pan; Qing-Sen Yu is a Computer Science article available to read on EtoBox.

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## Abstract Fluorous biphase system (FBS) exhibits significant prospect in synthesis and catalysis fields. With the development of FBS, the design and prediction on the fluorophilicity of compounds show major importance. QSPR models are established by using three‐dimensional structural descriptors derived from VolSurf program and two‐dimensional topological descriptors derived from Tsar program. Good results are received and the training set model has satisfactory predictive capability for the test set. MLR method is applicative for Tsar descriptors and the equation shows that more number of F atoms in the compound will result in higher fluorophilicity. PLS analysis is suitable for VolSurf descriptors. Analysis on VolSurf descriptors demonstrates that large hydrophilic regions at medium energy level are beneficial to the fluorophilicity. The capacity factor is negative correlation with the fluorophilicity, so do the best local interaction energy minimum and its distance. High hydrophobic descriptor values and large hydrogen bond acceptor regions at medium energy levels are favorable elements. High anionic regions, low POL value and high MW are advantageous to the fluorophilicity. 3

Who reads 2D and 3D-QSPR Models for the Fluorophilicity of Organic Compounds in Consideration of Chirality?

Author

Gui-Xiang Hu; Jian-Wei Zou; Min Zeng; Shan-Fei Pan; Qing-Sen Yu

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 1611-020X)

Published

2009

Language

EN

Field

Computer Science (Physical Sciences)