Which structural features stand behind micelization of ionic liquids? Quantitative Structure-Property Relationship studies.
作者： Maciej Barycki , Anita Sosnowska , Tomasz Puzyn
DOI: 10.1016/J.JCIS.2016.10.066
关键词:
摘要: Abstract Hypothesis Different ions constituting ionic liquids (ILs) change their properties, including the Critical Micelization Concentration (CMC). It is possible to identify and quantitatively describe specific structural ions’ features having influence on micelization of ILs. Moreover, it should be verify, whether phenomenon governed by single ion only, rather than being a sum both mutual influence. Experimental The qualitative quantitative description properties responsible for micelles formation was performed with use Quantitative Structure-Property Relationship (QSPR) approach. Structural were expressed help molecular GEometry, Topology, Atom-Weights AssemblY (GETAWAY) descriptors system. QSPR model properly validated its quality usability additionally proven applying predict CMC 15,000 computationally designed first assessment Findings analysis showed that longer (containing big hydrophobic domain), less spherical not “folded” cations as well bigger anions are main factors causing decrease CMC. According presented model, independent.
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