6533b7d4fe1ef96bd1261ffa

RESEARCH PRODUCT

Polarity study of ionic liquids with the solvatochromic dye Nile Red: a QSPR approach using in silico VolSurf+ descriptors

Francesca D'annaGiuseppe MusumarraAlessio PaternòCosimo G. Fortuna

subject

Quantitative structure–activity relationship010405 organic chemistryPolarity (physics)In silicoOrganic ChemistrySolvatochromismNile redIonic Liquids Polarity Nile Red QSPRSettore CHIM/06 - Chimica Organica010402 general chemistry01 natural sciencesBiochemistry0104 chemical sciencesQuantitative Structure Property Relationshipchemistry.chemical_compoundchemistryComputational chemistryDrug DiscoveryIonic liquidPartial least squares regressionOrganic chemistry

description

The in silico VolSurfþ 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 silico ILs polarity database.

yearjournalcountryeditionlanguage
2016-06-01Tetrahedron
https://doi.org/10.1016/j.tet.2016.04.056