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. 2021 Apr 19;1(5):623–645. doi: 10.1021/jacsau.1c00106

Figure 5.

Figure 5

Plot of the deformation densities Δρ of the most important pairwise orbital interactions in the neutral carbonyl complexes M(CO)n using neutral fragments M and (CO)n in the electronic singlet state for (a,b) Ni(CO)4; (c–e) Fe(CO)5; (f,g) Cr(CO)6; (h,i) Ti(CO)8. Plot of the deformation densities Δρ of Ca(CO)8 using (j,k) neutral fragments Ca in the triplet state and (CO)8 in the singlet state and (m,n) charged fragments Ca+ and [(CO)8]− in the electronic doublet states. In the case of degenerate orbitals, the deformation densities indicate the sum of the charge shifts. The color code of the charge flow is red → blue. The eigenvalues |νx| give the size of the charge flow. aUsing neutral Ca in the triplet state and (CO)8 in the singlet state as interacting fragments. bUsing the charged species Ca+ and (CO)8– in the doublet states as interacting fragments.