Effect of intramolecular dispersion interactions on the conformational preferences of monoterpenoids
Loru, Donatella
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https://hdl.handle.net/2142/96920
Description
Title
Effect of intramolecular dispersion interactions on the conformational preferences of monoterpenoids
Author(s)
Loru, Donatella
Contributor(s)
Sanz, M. Eugenia
Tang, Jackson
Santos, Andreia
Vigorito, Annalisa
Issue Date
2017-06-21
Keyword(s)
Conformers
Isomers
Chirality
Stereochemistry
Abstract
The rotational spectra of several monoterpenoids have been reinvestigated with a 2-8 GHz chirped pulse FTMW spectrometer. Axial conformers, in addition to previously reported equatorial conformersfootnote{J. R. Avilés Moreno, F. Partal Ureña, J. J. López González and T. R. Huet, Chem. Phys. Lett., 2009, 473, 17–20.}$^,$footnote{J. R. Avilés Moreno, T. R. Huet and J. J. López González, Struct. Chem., 2013, 24, 1163–1170.}, have been detected for carvone, perillaldehyde, and limonene. Observation of the $^{13}$C isotopologues of these monoterpenoids in their natural abundances allowed the determination of r$_s$ and r$_0$ structures. Axial conformers are stabilised by dispersion interactions between the six-membered ring of the monoterpenoids and the isopropenyl group. Comparison of experimental data with ab initio and density functional calculations shows that an accurate description of dispersion interactions is still a challenge for theoretical methods. _x000d_
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