Rotational Spectra of the Low Energy Conformers Observed in the (1R)-(-)-Myrtenol Monomer
The microwave spectrum of the chiral monoterpenol molecule, (1R)-(-)-myrtenol, has been observed using CP-FTMW spectroscopy in the 6-18 GHz region of the electromagnetic spectrum. Transitions linked to three conformers of the primary alcohol group were experimentally observed, while no conformers associated with changes to the bicyclic cage were detected. The most numerous and intense transitions correspond with the global minimum structure predicted by both Density Functional Theory (DFT) and ab initio calculations. The second moments of inertia predicted by DFT were found to agree very well with those determined experimentally for all three conformers. However, an empirical correction for dispersion was required for the DFT calculations before the energetic ordering of the conformers matched those predicted by ab initio calculations. This also placed the ordering in agreement with that suggested by the experimental spectrum.
G. Sedo et al., "Rotational Spectra of the Low Energy Conformers Observed in the (1R)-(-)-Myrtenol Monomer," Journal of Molecular Spectroscopy, vol. 356, pp. 32-36, Elsevier, Feb 2019.
The definitive version is available at https://doi.org/10.1016/j.jms.2018.12.005
Center for High Performance Computing Research
Keywords and Phrases
Chiral; Conformer; CP-FTMW; Microwave spectroscopy; Myrtenol
International Standard Serial Number (ISSN)
Article - Journal
© 2019 Elsevier, All rights reserved.
01 Feb 2019