Analysis of Betulin Complex Formation with Polar Solvents Using DFT Methods

Pavel D. Filin orcid (Login required)
Yuri Gagarin State Technical University of Saratov, Russian Federation

Pavel A. Zhulidin
Yuri Gagarin State Technical University of Saratov, Russian Federation

Inna L. Plastun
Yuri Gagarin State Technical University of Saratov, Russian Federation




DOI: 10.18287/JBPE25.11.020306

Abstract

The efficiency of betulin extraction from plant material is highly dependent on the choice of solvent, particularly due to the role of hydrogen bonding in determining solvation behavior. This study aims to investigate the molecular interactions between betulin and polar solvents, focusing on hydrogen bond formation, to elucidate the mechanisms underlying solvent efficiency in betulin extraction. Using density functional theory calculations with 6-31++G(2d,2p) basis and IR spectral analysis, the interactions between betulin and polar solvents (acetonitrile, isopropanol, acetone, and ethanol) were examined. The results revealed that ethanol forms the strongest and most stable hydrogen bonds with betulin, which correlates with its experimentally observed superior extraction efficiency. This work underscores the importance of hydrogen bonding in solvation behavior and offers valuable insights for the development of efficient extraction protocols in natural product chemistry. Additionally, understanding betulin's molecular interactions with solvents can open new possibilities for its applications in biophotonics, where its unique structural and optical properties may be utilized.

Keywords

betulin; density functional theory; infrared spectra; polar solvents; extraction

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References


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