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.
QM/MM-optimized geometries of key states of the reaction system for step 3, the protonation of departing O3' atom. The geometries were optimized at the QM/MM(B3LYP/6-31G*:AMBER) level. See caption of Figure 1 for the color codes for various types of atoms.
