Fig. 8. Truncated molecular orbital diagrams for (PNP)NiCl (left) and [(PNP)NiCl](OTf) (right) showing Ni d-orbitals (black) and the PNP-localized SOMO (grey). Calculated using the TDDFT-B3LYP/ZORA-def2-TZVP(-f) level of theory.
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.