On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene
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 basis sets were applied to trans-1,3-butadiene and trans-isoprene as the smallest building bricks of β-carotenoids. Their structure and harmonic...
Paper Details
Title
On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene
Published Date
Feb 1, 2022
Journal
Volume
369
Pages
130880 - 130880
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