Vibrational spectra and DFT calculations of squalene

Hye Jin Chun, Taylor Weiss, Timothy P. Devarenne, Jaan Laane

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The isoprenoid compound squalene is a building block molecule for the production of essential cellular molecules such as membrane sterols, has several therapeutic activities including anticancer properties, and has commercial applications for a variety of industries including the production of cosmetics. While the physical structure of squalene has been known for many years, a spectroscopic understanding of the squalene molecular structure and how these spectrometric properties relate to the physical squalene structure has yet to be reported. In the present work we present the Raman and infrared spectra of liquid squalene, complemented by DFT calculations. The molecule has 234 vibrational frequencies and these have been categorized according to the different types of vibrational modes present. The vibrational modes are highly mixed and these have been assigned for the more prominent infrared and Raman bands.

Original languageEnglish (US)
Pages (from-to)203-206
Number of pages4
JournalJournal of Molecular Structure
Volume1032
DOIs
StatePublished - Jan 30 2013
Externally publishedYes

Fingerprint

Squalene
Vibrational spectra
Discrete Fourier transforms
Molecules
Infrared radiation
Cosmetics
Terpenes
Sterols
Molecular structure
Membranes
Liquids
Industry

Keywords

  • DFT calculation
  • Infrared spectra
  • Raman spectra
  • Squalene

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

Vibrational spectra and DFT calculations of squalene. / Chun, Hye Jin; Weiss, Taylor; Devarenne, Timothy P.; Laane, Jaan.

In: Journal of Molecular Structure, Vol. 1032, 30.01.2013, p. 203-206.

Research output: Contribution to journalArticle

Chun, Hye Jin ; Weiss, Taylor ; Devarenne, Timothy P. ; Laane, Jaan. / Vibrational spectra and DFT calculations of squalene. In: Journal of Molecular Structure. 2013 ; Vol. 1032. pp. 203-206.
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