Conformational, IR spectroscopic and electronic properties of conium alkaloids and their adducts with C60 fullerene

•The formation of an adduct between γ-coniceine and C60 fullerene is demonstrated.•Electronic and energetic properties of conium alkaloids are calculated.•IR spectra of conium is analyzed.

Conformational, IR spectroscopic and electronic properties of the components of Conium alkaloids (Conium maculatum) in aqueous environment were determined by model calculations and experiment. With the help of FT-IR spectroscopy the possibility of formation of an adduct between γ-coniceine alkaloid and C60 fullerene was demonstrated, which is important for further application of conium analogues in biomedical purposes.

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