Temperature dependence of aggregated structure of β-carotene by absorption spectral experiment and simulation

Highlight
• Absorption spectra of β-Carotene aggregates were detected and analyzed.
• The spectra were calculated based on Frenkel exciton of 1D structure.
• Increase of temperature leads to transformation from H- to J-type.
• Aggregate models are reported.

β-carotene can self-assemble to form J- or H-type aggregate in hydrophilic environments, which is crucial for the proper functioning of biological system. Although several ways controlling the formation of the two types of aggregate in hydrated ethanol have been investigated in recent years, our study provided another way to control whether J- or H- β-carotene was formed and presented a method to investigate the aggregated structure. For this purpose, the aggregates of β-carotene formed at different temperatures were studied by UV–Vis spectra and a computational method based on Frenkel exciton was applied to simulate the absorption spectra to obtain the aggregated structure of the β-carotene. The analysis showed that β-carotene formed weakly coupled H-aggregate at 15 °C in 1:1 ethanol-water solvent, and with the increase of temperature it tended to form J-type of aggregate. The absorption spectral simulation based on one-dimensional Frenkel exciton model revealed that good fit with the experiment was obtained with distance between neighbor molecules r = 0.82 nm, disorder of the system D = 1500 cm− 1 for H-type and r = 1.04 nm, D = 1800 cm− 1 for J-type.

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