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• W4387424488 abstract "(R)-Limonene VCD and IR absorption spectra for neat liquid samples are considered from 900 to 16,000 cm-1, using mostly data by Nafie et al. up to 10,000 cm-1 and from previous investigations of the Brescia group. New VCD data are recorded in the merely overtone and combination region between 1800 and 2400 cm-1 and for the Δn= 6 overtone CH-stretching region above 15,000 cm-1. The GVPT2 anharmonic DFT calculations permit satisfactory interpretation of the fundamental + overtone/combination of deformation modes in the mid-IR up to 3500 cm-1. The GVPT2 approach is also used for the first CH-stretching overtone regions together with their combination with deformation modes up to 9000 cm-1. Then the local-mode approach developed within the DFT protocol is employed in all the CH-stretching regions (fundamental + overtones) and is found to satisfactorily account for the observed spectra, justifying the constant VCD pattern observed for all overtones. On the basis of the local-mode model the components of the bisignate VCD spectrum are attributed to the stretchings of the axial and equatorial CH bonds in α-position with respect to the ring CC double bond." @default.
• W4387424488 created "2023-10-08" @default.
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• W4387424488 date "2024-01-01" @default.
• W4387424488 modified "2023-10-15" @default.
• W4387424488 title "Pushing measurements and interpretation of VCD spectra in the IR, NIR and visible ranges to the detectability and computational complexity limits" @default.
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• W4387424488 doi "https://doi.org/10.1016/j.saa.2023.123496" @default.
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