Figure 3.
Selected frontier molecular orbitals and the energy (eV) of the complexes calculated by TDDFT at the B3LYP/GENECP level with Gaussian 09 based on the optimized ground‐state geometry (in vacuum). Isovalue=0.02.
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.