On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene.
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DOI: 10.1016/j.foodchem.2021.130880
Abstract: Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent… read more here.
Keywords: vibrational properties; basis; structure; structure vibrational ... See more keywords