A general method for nearly reduction-free dehalogenations in a fluorinated biphasic system

Wlassics, I.; Tortelli, V.

doi:10.1016/j.jfluchem.2008.01.018

Cited by 5 publications

(1 citation statement)

References 16 publications

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“…From the table, we can conclude that the correlations between descriptors are very low (the highest value is 0.775, and the other values are below 0.5), which indicates that the equation possesses certain stability. (2,3,4,6), it is easy to see that PLS method is much more suitable than MLR method for VolSurf descriptors. Comparing table 4 with table 1, it can be seen that model 6 is better than the ones from references.…”

Section: Tsar and Mlrmentioning

confidence: 99%

2D and 3D‐QSPR Models for the Fluorophilicity of Organic Compounds in Consideration of Chirality

Zou

Zeng

et al. 2009

QSAR Comb. Sci.

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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 threedimensional 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. 3D-VolSurf descriptors (R 2 ¼ 0.976, Q 2 ¼ 0.966) are more satisfying and suitable to build the QSPR model for the fluorophilicity than other descriptors. In addition, chirality has different extent influence on the calculated result for the different chiral molecules or with the different modeling methods. Using single configuration to compute for chiral molecules will be hopeful to bring about more accurate and credible result.

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Section: Tsar and Mlrmentioning

confidence: 99%

2D and 3D‐QSPR Models for the Fluorophilicity of Organic Compounds in Consideration of Chirality

Zou

Zeng

et al. 2009

QSAR Comb. Sci.

View full text Add to dashboard Cite

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Synthesis in Green Solvents

Orha

Akien

Horváth

2012

Handbook of Green Chemistry

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The sections in this article are The Role of Solvents in Synthesis Types of Solvent Atomic Liquids Molecular Liquids Ionic Liquids Solvent Polarity Protic Solvents Problems with Solvents Application of Green Solvents Water Fluorous Solvents Supercritical Carbon Dioxide Ionic Liquids Conclusion

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ChemInform Abstract: A General Method for Nearly Reduction‐Free Dehalogenations in a Fluorinated Biphasic System.

Wlassics

Tortelli

2008

ChemInform

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A general method for nearly reduction-free dehalogenations in a fluorinated biphasic system

Cited by 5 publications

References 16 publications

2D and 3D‐QSPR Models for the Fluorophilicity of Organic Compounds in Consideration of Chirality

2D and 3D‐QSPR Models for the Fluorophilicity of Organic Compounds in Consideration of Chirality

Synthesis in Green Solvents

ChemInform Abstract: A General Method for Nearly Reduction‐Free Dehalogenations in a Fluorinated Biphasic System.

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