Skip to main content
. 2023 Feb 9;28(4):1668. doi: 10.3390/molecules28041668

Figure 3.

Figure 3

(a) Experimental absorption spectra [15] of [Cr(ddpd)2]3+ in water and in single-crystal form as well as emission spectrum of [Cr(ddpd)2]3+ in water. Intensities scaled arbitrarily. (b/c) Stick spectrum of quartet/doublet states computed using CASPT2 in water. Dashed lines corresponds to the energy of LVC-optimized doublet minimum (D1,min) and the second-excited doublet state at this geometry (D2,min). (d) Superposition of geometries of the ground state (4A2) and the lowest doublet-state minimum (D1,min).