Autofit and the spectrum of eugenol

Shipman, Steven

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https://hdl.handle.net/2142/91459 Copy

Description

Title

Autofit and the spectrum of eugenol

Author(s)

Shipman, Steven

Contributor(s)

• Widicus Weaver, Susanna L.
• Brown, Gordon G.
• Funderburk, Cameron M.
• Ervin, Katherine
• Cockram, Emma
• Welden, Sawyer
• Riffe, Erika

Issue Date

2016-06-24

Keyword(s)

Instrument/Technique Demonstration

Abstract

The rotational spectrum of eugenol, the primary constituent in clove oil, was obtained via chirped-pulse Fourier transform microwave spectroscopy from 3-8 GHz in a supersonic expansion on a sample that was extracted from cloves via steam distillation. Ab initio calculations indicate that this molecule possesses several conformers with energies that are only a few hundred wavenumbers above that of the global minimum conformation, due to different relative orientations of the molecule's methoxy and allyl groups. Eugenol's spectrum was analyzed with a new version of the Autofit software that has been designed to run in cluster computing environments. Here we will present the results of this study, including benchmarking results for the new version of Autofit.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

En

Permalink

http://hdl.handle.net/2142/91459

Copyright and License Information

Copyright 2016 by the authors

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