Skip to main content
. 2024 Jan 21;29(2):527. doi: 10.3390/molecules29020527

Figure 8.

Figure 8

Frontier orbitals in free 3d. The strong overlap between HOMO-1 and LUMO orbitals (bottom) indicates a ππ* character, while a clear charge separation is observed between HOMO and LUMO orbitals (top), reflecting an nπ* transition.