Carbene Addition Isomers of C(70) formed in the Flame of Low-Pressure Combustion

In the flames during low-pressure combustion, not only a rich variety of fullerenes but also many reactive intermediates can be produced (e.g., carbene, CH(2)) that are short-lived and cannot be stabilized directly under normal circumstances. These intermediates can be captured by fullerene carbon cages for stabilization. In this paper, three C(71)H(2) isomers were synthesized in situ in low-pressure benzene-acetylene-oxygen diffusion flame combustion. The results, which were unambiguously characterized by single-crystal X-ray diffraction, show that the three isomers are carbene addition products of D(5h)-C(70) on different sites. The relative energies and stability of different C(71)H(2) isomers are revealed by Ultraviolet-Visible (UV-Vis) absorption spectroscopy, in combination with theoretical calculations, in this work. Both the in situ capture and theoretical study of these C(71)H(2) isomers in low-pressure combustion will provide more information regarding carbene additions to other fullerenes or other carbon clusters at high temperatures.