Fig. 6: Potential energy diagram leading to benzocorannulene. | Nature Communications

Fig. 6: Potential energy diagram leading to benzocorannulene.

From: Gas phase synthesis of the C40 nano bowl C40H10

Fig. 6

Calculated potential energy diagram for the [C20H9]• 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 the Cartesian coordinates are available in Supplementary Fig. 6 and Supplementary Data 1. Energies are calculated with a chemical accuracy of about 10 kJ mol−1. Carbon atoms are gray and hydrogen atoms are white.

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