1. Raman spectra and DFT calculations for tetraterpene hydrocarbons from the L race of the green microalga Botryococcus braunii.
- Author
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Chun, Hye Jin, Waqued, Sergio, Thapa, Hem R., Han, Arum, Yakovlev, Vladislav V., Laane, Jaan, and Devarenne, Timothy P.
- Subjects
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TERPENES , *HYDROCARBONS , *BOTRYOCOCCUS braunii , *DENSITY functional theory , *RAMAN spectra , *CARBON-carbon bonds - Abstract
The green microalga Botryococcus braunii produces large amounts of liquid hydrocarbons that can be used as a renewable source for producing transportation fuels. In the L race of B. braunii the tetraterpene known as lycopadiene accumulates as the main hydrocarbon. Lycopadiene biosynthesis begins with the production of the eight carbon-carbon double bond (C=C) containing molecule lycopaoctaene, which is reduced to lycopadiene through four intermediates containing less C=C bonds. While the biosynthetic pathway for these hydrocarbons has recently been deciphered, a spectroscopic understanding of the molecular structure for these molecules remains to be reported. Here we describe the vibrational frequency assignments for all six L race hydrocarbons using density functional theory (DFT) calculations, showing that these molecules have between 312 and 348 vibrational frequencies. Experimental Raman spectroscopy analysis shows the regions for ν(C=C) stretch and CH 2 /CH 3 bending vibrations offer unique spectral signatures allowing for the differentiation of several of the hydrocarbons from each other. [ABSTRACT FROM AUTHOR]
- Published
- 2017
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