The in silica 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. The PLS model allowed prediction of ENR values for 116 ILs providing an in silica ILs polarity database. (c) 2016 Elsevier Ltd. All rights reserved.
Polarity study of ionic liquids with the solvatochromic dye Nile Red: a QSPR approach using in silico VolSurf plus descriptors
FORTUNA, COSIMO GIANLUCA;MUSUMARRA, Giuseppe
2016-01-01
Abstract
The in silica 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. The PLS model allowed prediction of ENR values for 116 ILs providing an in silica ILs polarity database. (c) 2016 Elsevier Ltd. All rights reserved.File in questo prodotto:
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