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. 2024 Mar 12;63(12):5509–5519. doi: 10.1021/acs.inorgchem.3c04461

Figure 1.

Figure 1

DFT calculated reaction potential pathways at the SMD/B3LYP-D3/def2-TZVP//SMD/B3LYP-D3/6-31G(d),SDD level of theory for the (a) and (b) substitution reactions between benzene and s2 and (c) addition of benzene to s2. The most stable ground state for each structure has been taken into account to calculate the free energies of the reactions. The superscripts “s”, “d”, “q”, and “qnt” represent the singlet, doublet, quartet, and quintet ground states, respectively. Free energies are given in kcal/mol (in blue).