What is it about?
The in silico VolSurf+ descriptors, accounting for both cationic and anionic structural features of ionic liquids (ILs). were used to develop a Partial Least Squares (PLS) model able to establish a Quantitative Structure Property Relationship (QSPR) correlation with their solvatochromic dye Nile Red polarity.
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Why is it important?
The PLS model allowed prediction of ENR values for 116 ILs providing an in silico ILs polarity database.
Perspectives
The same approach, using readily available descriptors and an accessible statistical procedure such as PLS, could be extended to develop QSPR models for other relevant ILs physico-chemical properties.
Professor Giuseppe Musumarra
Universita degli Studi di Catania
Read the Original
This page is a summary of: Polarity study of ionic liquids with the solvatochromic dye Nile Red: a QSPR approach using in silico VolSurf+ descriptors, Tetrahedron, June 2016, Elsevier,
DOI: 10.1016/j.tet.2016.04.056.
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