Rotational Spectra of the Low Energy Conformers Observed in the (1R)-(-)-Myrtenol Monomer

Abstract

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.

Department(s)

Chemistry

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Chiral; Conformer; CP-FTMW; Microwave spectroscopy; Myrtenol

International Standard Serial Number (ISSN)

0022-2852

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2019 Elsevier, All rights reserved.

Publication Date

01 Feb 2019

Link to Full Text

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