Image Details
Caption: Figure C2.
A subset of the potential energy surface for the addition of CN to phenalene and subsequent H atom elimination channels at the CCSD(T)-F12/cc-pVDZ-F12//ωB97M-D4/ma-def2-TZVPP level of theory. Only pathways upon addition to the 3-position (see Figure C1) are shown as an example. Other cyano-1H-phenalenes will form analogously and involving energies presented in Table C1.
© 2026. The Author(s). Published by the American Astronomical Society.