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. 2020 Feb 6;25(3):707. doi: 10.3390/molecules25030707

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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IR (upper panel) and vibrational circular dichroism (VCD) (lower panel) spectra of 9, measured in CCl₄ (solid black lines) and calculated (blue dashed lines) for geometries optimized at the IEFPCM (CCl₄)/B3LYP/6-311G(d,p) level. The calculated VCD spectra were Boltzmann-averaged based on ΔΔG values and were not scaled. Only the region of C=O absorption (1850–1650 cm⁻¹) is shown. The experimental, measured in the region between 850 and 2000 cm⁻¹ and calculated IR and VCD spectra are available in Supplementary Information.