Density Functional Theory and UPLC/MS/ESI+ studies of the zwitterionic surfactant-Na+ pair formation

The formation in solution of supramolecular complexes type zwitterion-cation have been shown. The industrial grade zwitterion surfactants cocamidopropyl hydroxysultaine and cocamidopropyl betaine with sodium ion were studied. A combined experimental and theoretical point of view was performed, throu...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2019-09, Vol.91, p.204-213
Main Authors: Nieto-Alvarez, David-Aaron, Martínez-Magadán, José-Manuel, Cerón-Camacho, Ricardo, Servín-Nájera, Ana-Graciela, Cisneros-Dévora, Rodolfo, Zamudio-Rivera, Luis-Silvestre
Format: Article
Language:English
Subjects:
Density functional theory
ESI
UPLC
Zwitterionic surfactant
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Summary:The formation in solution of supramolecular complexes type zwitterion-cation have been shown. The industrial grade zwitterion surfactants cocamidopropyl hydroxysultaine and cocamidopropyl betaine with sodium ion were studied. A combined experimental and theoretical point of view was performed, through the use of Ultra-Performance Liquid Chromatography/Mass Spectrometry/ElectroSpray Ionization with positive mode (UPLC/MS/ESI+) analytic technique and Density Functional Theory (DFT) theoretical approach. Then, the supramolecular complex zwitterion-cation-anion triplets are shown to be viable. Mass/Charge (m/z) relationships have been determined through MS/ESI using positive mode as an ionization source, obtaining five and four molecular species for industrial grade sultaine and betaine chemical products, respectively. Also, molecular zwitterion-NaCl complexes were theoretically studied in three different dielectric constants corresponding to water, methanol, and acetone solvents. It was found that acetone, the lower dielectric constant solvent studied, shows the higher interaction energy. In both vacuum neutral, zwitterion-NaCl, and vacuum positive, zwitterion-Na+, molecular complexes the interaction of the cocamidopropyl hydroxysultaine pairs is less strong than cocamidopropyl betaine ones. [Display omitted] •Formation of supramolecular complexes zwitterion-cation in solution.•The Ion has been showed from experimental UPLC and theoretically DFT studies.•Electrospray ionization mass spectrometry (ESI-MS) was used in positive mode.
ISSN:1093-3263
1873-4243
DOI:10.1016/j.jmgm.2019.06.017