An official website of the United States government
Here's how you know
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.
This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
Catalytic cycle for the
main reaction path calculating after kinetic
analysis by using the free energy values described on the thermodynamic
section at the B3LYP-D3BJ-DKH/BS2 level of theory. L
= DMA solvent molecule.