Microwave Spectra of Two Conformers of the (1r)-(–)-Nopol Monomer

Abstract

The rotational spectrum of the (1R)-(-)-nopol monomer has been observed in the 6–18 GHz region using CP-FTMW spectroscopy. Transitions of two distinct conformers of the parent isotopologue have been observed and assigned. Density Functional Theory (DFT) calculations performed on the monomer predict nine distinct low-energy heavy atom geometries. The differences between these structures are attributed to changes in the orientation of two dihedral angles in the heavy atom R-CH2CH2OH functionalization, where R refers to the fixed bicyclic cage component of the molecule. Further optimization of these geometries found 27 distinct conformers associated with the hydroxyl hydrogen orientation. The rotational constants of the two lowest energy conformers were found to be in good agreement with the experimental constants of the two observed conformers and the predicted dipole moment components agree with the relative intensities of the observed transitions.

Department(s)

Chemistry

Comments

National Science Foundation, Grant CHE-1841346

Keywords and Phrases

Chiral; Conformer; Microwave spectroscopy; Nopol; Rotational spectroscopy

International Standard Serial Number (ISSN)

1096-083X; 0022-2852

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2023 Elsevier, All rights reserved.

Publication Date

01 Sep 2022

Link to Full Text

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