The vibrational circular dichroism (VCD) spectra of dicarvone (1), dipinocarvone (2), and dimenthol (3) have been recorded in the range 900–3200 cm−1, encompassing the mid-infrared (mid-IR), the C=sO stretching, and the CH-stretching regions. For compound 3 also, the fundamental and the first overtone OH stretching regions have been investigated by IR/NIR absorption and VCD. Density functional theory (DFT) calculations allow one to interpret the IR and VCD spectra and to confirm the configuration/conformational studies previously conducted by X-ray diffraction. The most intense VCD signals are associated with the vibrational normal modes involving symmetry-related groups close to the CC bond connecting covalently the two molecular units. The vibrational exciton (VCDEC) model is fruitfully tested on the VCD data of compounds 1 and 2 for the spectroscopic regions at ~1700 cm−1, and the local mode model is tested on compound 3 at ~3500 and ~6500 cm−1. For compounds 1 and 2 also, ECD spectra are reported, and the exciton mechanism is tested also there, and connections to the VCDEC model are examined.
|Data di pubblicazione:||2020|
|Titolo:||Testing the vibrational exciton and the local mode models on the instructive cases of dicarvone, dipinocarvone, and dimenthol vibrational circular dichroism spectra|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1002/chir.23232|
|Appare nelle tipologie:||2.1 Articolo su rivista |
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|Chirality_2020.pdf||articolo principale||Documento in Post-print||Open Access dal 07/09/2023|