Towards quantifying the role of hydrogen bonding within amphiphile self-association and resultant aggregate formationElectronic supplementary information (ESI) available: This includes experimental details and DLS, zeta potential, tensiometry, microscopy, mass spectrometry NMR, crystallography and UV-Vis data. CCDC 1562758-1562761. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc03888g

Herein, we present a series of five tetrabutylammonium (TBA) sulfonate-urea amphiphilic salts. In solution these amphiphilic salts have been shown to form a variety of self-associated species. The proportion and type of which are both solvent and concentration dependent. In DMSO- d 6 a variety of NM...

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Main Authors: White, L. J, Wells, N. J, Blackholly, L. R, Shepherd, H. J, Wilson, B, Bustone, G. P, Runacres, T. J, Hiscock, J. R
Format: Article
Language:English
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Summary:Herein, we present a series of five tetrabutylammonium (TBA) sulfonate-urea amphiphilic salts. In solution these amphiphilic salts have been shown to form a variety of self-associated species. The proportion and type of which are both solvent and concentration dependent. In DMSO- d 6 a variety of NMR experiments provide evidence towards the formation of mainly dimeric over larger aggregate species. Increasing the percentage of water was shown to increase the concentration of the larger aggregates over dimers in solution. A correlation was established between critical micelle concentration (CMC) values obtained in a 1 : 19 EtOH : H 2 O mixture, dimeric self-association constants obtained in a DMSO- d 6 - 0.5% H 2 O and the results of simple semi-empirical PM6 computational modelling methods. This approach begins to quantify the role of hydrogen bonding in amphiphile self-association and the effects it imparts on surfactant properties. This consequently provides preliminary evidence that these properties maybe predicted by simple low level computational modelling techniques. The role of hydrogen bonding within aggregate formation and CMC: can these properties be predicted by low level computational modelling?
ISSN:2041-6520
2041-6539
DOI:10.1039/c7sc03888g