Studying Natural Buckyballs and Buckybowls in Fossil Materials

Abstract

Buckyballs (fullerenes) were first reported over 30 years ago, but still little is known regarding their natural occurrence, since they have so far only been found at sites of high‐energy incidents, such as lightning strikes or meteor impacts, but have not been reported in low‐energy materials like fossil fuels. Using ultrahigh‐resolution mass spectrometry, a wide range of fullerenes from C ₃₀ to C ₁₁₄ was detected in the asphaltene fraction of a heavy crude oil, together with their building blocks of C _10nH ₁₀ stoichiometry. High‐level DLPNO‐CCSD(T) calculations corroborate their stability as spherical and hemispherical species. Interestingly, the maximum intensity of the fullerenes was found at C ₄₀ instead of the major fullerene C ₆₀. Hence, experimental evidence supported by calculations show the existence of not only buckyballs but also buckybowls as 3‐dimensional polyaromatic compounds in fossil materials.

Abstract

The big bucks: A wide range of fullerenes (buckyballs; C ₃₀–C ₁₁₄) and their building blocks (buckybowls with a stoichiometry of C _{10 x} H ₁₀) were detected in heavy crude oil by ultrahigh‐resolution mass spectrometry. Structural findings are supported by high‐level calculations at the DLPNO‐CCSD(T) level of theory, revealing for the first time the presence of fullerenes in low‐energy fossil materials on a molecular level.