Fig. 7: Potential energy diagram leading to pentabenzocorannulene. | Nature Communications

Fig. 7: Potential energy diagram leading to pentabenzocorannulene.

From: Gas phase synthesis of the C40 nano bowl C40H10

Fig. 7

Calculated potential energy diagram for the most important channels of the [C36H17]• plus vinylacetylene reaction. Relative energies of various species calculated at the DLPNO-CCSD(T)/cc-pVDZ level of theory are given in kJ mol−1 with respect to the initial reactants. A full version of the diagram and Cartesian coordinates are available in Supplementary Fig. 7 and Supplementary Data 2. Carbon atoms are gray and hydrogen atoms are white.

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