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September 10, 2025

Corroboration of Micellization Behavior in a Series of Quaternary Cationic Surfactants With Atomistic Insight and Biocidal Activity

UDUnnati DaniNavsari Agricultural University MGMayursing GiraseSardar Vallabhbhai National Institute of Technology Surat TDTushar N. DesaiSardar Vallabhbhai National Institute of Technology Surat

Key Points

Micellization was successfully corroborated in two homolog series of cationic surfactants in an aqueous environment, showing varying properties.
Critical micelle concentration (CMC) analysis revealed that the surfactants exhibit distinct surface behaviors and textures, impacting their biocidal activity.
Density functional theory (DFT) calculations provided atomic insights that helped optimize descriptors for understanding the surfactants' behavior.
Biocidal efficacy was quantified using zone of inhibition (ZOI) and minimal inhibitory concentration (MIC), underscoring the relevance of these surfactants.

Abstract

ABSTRACT Our study investigates the micellization of the selected two‐homolog series of single‐chain cationic surfactants (CS): C n PyBr (1‐alkylpyridinium bromide) and C n TABr (1‐alkyltrimethylammonium bromide) with varying chain lengths ( n = 8, 10, 12, 14, and 16) in an aqueous environment. Interfacial parameters were obtained using the tensiometric method, expressed in terms of critical micelle concentration (CMC), effectiveness ( γ CMC ), surface pressure ( π CMC ), cross‐sectional surface area ( A min ), and maximum surface excess ( Г max ) at 30°C. This study presents atomic insights employing density functional theory (DFT) calculations for the examined CS series using Becke's three‐parameter Lee‐Yang‐Parr (B3LYP) method and the 3‐21G basis set. Various optimized descriptors such as ionization potential (IP), electron affinity (EA), global hardness (GH), and global softness (GS) were derived from the highest occupied molecular orbital ( E HOMO ) and lowest unoccupied molecular orbital ( E LUMO ) energy values. The solution behavior of C 16 PyBr and C 16 TABr displayed varied textures, viz., fluid, soft gel, and hard gel. Also, their biocidal activity in terms of zone of inhibition (ZOI) and minimal inhibitory concentration (MIC) was assessed against bacteria and fungi. Additionally, a quantitative structure–activity relationship (QSAR) for the C n PyBr and C n TABr series was established with the intent to corroborate the antimicrobial performance with the CMC of the examined CS.

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