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Structural Characteristics, Electronic Properties, and Coupling Behavior of 12-4-12, 12-3-12, 12-2-12 Cationic Surfactants: A First-Principles Computational Investigation and Experimental Raman Spectroscopy

Authors :
Shiru Lin
Daisy Woodring
Richard D. Sheardy
Nasrin Mirsaleh-Kohan
Source :
Molecules, Vol 29, Iss 12, p 2880 (2024)
Publication Year :
2024
Publisher :
MDPI AG, 2024.

Abstract

In this study, we present a comprehensive first-principles computational investigation focused on the structural characteristics, electronic properties, and coupling integrations of three cationic Gemini surfactants: 12-4-12, 12-3-12, and 12-2-12 ((CH3(CH2)11)(CH3)2-N+-(CH2)n-N+(CH3(CH2)11)(CH3)2, where n = 2, 3, or 4). By employing Density Functional Theory (DFT) computations, we aimed to gain insights into the fundamental aspects of these surfactant molecules, and the intermolecular interactions among these surfactant molecules. We examined different conformers of each surfactant, including parallel, wing, and bent conformers, and compared their relative stability and properties. We elucidated that the complex structural characteristics, electronic properties, and molecular arrangements of the surfactants vary according to the number of carbon atoms in the central spacer. We also conducted experimental Raman spectroscopy on the three surfactants to compare the results with our computational findings. Furthermore, we computed the coupling behaviors of different conformers of 12-4-12 surfactants in order to gain insights into their coupling mechanism.

Details

Language :
English
ISSN :
29122880 and 14203049
Volume :
29
Issue :
12
Database :
Directory of Open Access Journals
Journal :
Molecules
Publication Type :
Academic Journal
Accession number :
edsdoj.6967e8046a4f441cb3ffe6def4e0c6fd
Document Type :
article
Full Text :
https://doi.org/10.3390/molecules29122880