Figure 2: Important molecular orbitals of theS2N2 at the BP86/TZ2P/ZORA level of theory, generated using ADF program package. Energies eigen values are given in eV.
Table 3: EDA results for the estimation of the π-interaction inS2N2 and S2N2 ring in 1Mo and2Mo at the BP86/TZ2P/ZORA level of theory according to the fragmentation pattern described in Scheme S1. Energies are in kcal/mol.