iridaanthracene. Similarly, higher activation barrier than that computed for the
cycloaddition involving anthracene was systematically computed for other
metallaanthracenes regardless of the transition metal fragment present in the system.
The above example clearly illustrates the applicability of the ASM-EDA(NOCV)
approach to rationalize the reactivity of organometallic compounds. In the following
Fig. 4 Decomposition of the interaction energy for the [4 + 2]-cycloaddition reactions between
maleic anhydride and anthracene (solid lines) and iridaanthracene (dashed lines) along the reaction
coordinate projected onto the forming CÁÁÁC bond distance. All data have been computed at the
ZORA-BP86-D3/TZ2P//RI-BP86-D3/def2-SVP level (see reference [22] for computational details)
Fig. 5 Plot of the deformation densities Δρ (computed at the ZORA-BP86-D3/TZ2P//RI-BP86D3/def2-SVP level) of the pairwise orbital interactions between maleic anhydride iridaanthracene
and associated stabilization energies for the process involving iridaanthracene (in black) and
anthracene (blue). The color code of the charge flow is red ! blue
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I. Fernández
cycloaddition involving anthracene was systematically computed for other
metallaanthracenes regardless of the transition metal fragment present in the system.
The above example clearly illustrates the applicability of the ASM-EDA(NOCV)
approach to rationalize the reactivity of organometallic compounds. In the following
Fig. 4 Decomposition of the interaction energy for the [4 + 2]-cycloaddition reactions between
maleic anhydride and anthracene (solid lines) and iridaanthracene (dashed lines) along the reaction
coordinate projected onto the forming CÁÁÁC bond distance. All data have been computed at the
ZORA-BP86-D3/TZ2P//RI-BP86-D3/def2-SVP level (see reference [22] for computational details)
Fig. 5 Plot of the deformation densities Δρ (computed at the ZORA-BP86-D3/TZ2P//RI-BP86D3/def2-SVP level) of the pairwise orbital interactions between maleic anhydride iridaanthracene
and associated stabilization energies for the process involving iridaanthracene (in black) and
anthracene (blue). The color code of the charge flow is red ! blue
114
I. Fernández