Vibrational spectra and DFT calculations of squalene

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.

► Squalene is an isoprenoid molecule with many bioactive properties.
► The infrared and Raman spectra of liquid squalene have been recorded and assigned for the principal bands.
► DFT computations were carried out to calculate the vibrational frequencies and spectral intensities.
► The structure including the bond distances was calculated for squalene.