Experimental and molecular dynamics studies on aggregation behaviour of salicylaldehyde azine ester

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Aggregation phenomena arise predominantly due to self-organisation of molecules to form supramolecular assemblies leading to restriction of intramolecular motions. In the present study, the solvent-induced aggregation of salicylaldehyde azine ester (SAE) was comprehensively investigated through experimental techniques, and classical molecular dynamics simulations (MDS). The emission spectra and particle sizes of SAE in THF-water mixtures confirmed the formation of nanoaggregates. The interaction of SAE aggregates with the solvent mixture was studied using Fourier-transform Infrared spectroscopy. The optical microscopy images and surface morphology analysis reinforced the nanoaggregate formation of SAE in solvent mixtures with increasing water fractions. The average number of H-bonds, diffusion coefficients and trajectory density contours of the aggregates were investigated through MDS studies, which provided atomistic perceptions into the formation of rod-like SAE nanoaggregates. The combined results of experimental and theoretical studies offer deeper insights into the self-aligning tendency of SAE in THF-water mixtures.

Original languageEnglish
Pages (from-to)4273-4279
Number of pages7
JournalSoft Matter
Issue number22
Publication statusPublished - 24-05-2022

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Condensed Matter Physics


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