BROADBAND ROTATIONAL SPECTROSCOPY OF CUMINOL AND ITS WATER COMPLEX

Neeman, Elias M.

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https://hdl.handle.net/2142/122629 Copy

Description

Title

BROADBAND ROTATIONAL SPECTROSCOPY OF CUMINOL AND ITS WATER COMPLEX

Author(s)

Neeman, Elias M.

Contributor(s)

• Huet, Therese R.
• Osseiran, Noureddin

Issue Date

2023-06-21

Keyword(s)

Clusters/Complexes

Abstract

Monoterpenoids are chemical compounds derivatives of isoprene. They are naturally produced mainly by plants and vegetations. Many of them are involved in atmospheric chemistry since they represent about 11\% of the global biogenic emission, while some of them have important biological activity. Cuminol (4-isopropylbenzyl alcohol, CA), a monocyclic monoterpenoid, was found to be the main compound in Rhodiola essential oil, having a specific spicy fragrance, which emphasizes the flower scent of rose root rhizomes. It may play a role in atmospheric chemistry since it is related to the abundant atmospheric monoterpene and it has been found in different medicinal plants. It is also a potent insulinotropic molecule that can enhance insulin secretion. As biological activity is linked to the structure, it is important to characterize the conformational landscape in the gas phase. Using a combination of broadband rotational spectroscopy and theoretical calculations, one rotamer has been observed. Its identity has been confirmed by studying deuterated species enabling the determination of OH position and consequently been assigned to the lowest energy conformer. The interaction between CA and one water molecule has been also studied. Its spectrum showed tunneling effect. The splitting is associated with an internal dynamic of water inside the complex.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122629

DOI

https://doi.org/10.15278/isms.2023.7143

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