Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Predicted pathways for the cyclization of 9 in (U)B3LYP/6-31G(d,p) calculations. Structures 12, 13‡, 14‡, and 15 were obtained using unrestricted calculations, while the remaining structures were identical in restricted and unrestricted calculations. Relative energies are in kcal/mol and include zpe.
