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.
Schematic representation of the electronic configurations and the 3D illustration of the DFT Fe-3d orbitals of the quintet 5A2 and 5B2 states of [Fe(DTSQ)2]2– (23). Note that for the sake of simplicity we do not show spin-polarized energy levels and that we only show one component of the degenerate dxz, dyz orbitals. The given ΔEQ values were computed at the B3LYP/STO-TZP level of theory and are to be compared with the experimental value of −4.01 mm s–1.
