Fig. 9: Potential energy diagram leading to the C40 nanobowl. | Nature Communications

Fig. 9: Potential energy diagram leading to the C40 nanobowl.

From: Gas phase synthesis of the C40 nano bowl C40H10

Fig. 9: Potential energy diagram leading to the C40 nanobowl.The alternative text for this image may have been generated using AI.

Calculated potential energy diagrams for the conversion of pentabenzocorannulene (C40H20) to C40H18 (a) and C40H12 to the C40 nanobowl (C40H10) (b) via a hydrogen abstraction–cyclodehydrogenation mechanism. 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 for all five hydrogen atom abstraction–cyclodehydrogenation steps along with the Cartesian coordinates is available in Supplementary Fig. 10 and Supplementary Data 3 and 4. Carbon atoms are gray and hydrogen atoms are white.

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