. 2019 Jun 17;10(31):7379–7388. doi: 10.1039/c9sc02167a

Table 6. Computed FIA of silicon-based Lewis acids and Si(cat^X)₂, values of energy decomposition analysis (EDA), natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) (for details, see ESI).

^aGeometries at PW6B95-D3/def2-TZVPP.

^bDLPNO-CCSD(T)/aug-cc-pVQZ, values in brackets corrected for solvation (COSMO-RS/CH₂Cl₂).

^cBP86-D/TZ2P.

^dkcal mol^–1.

^ePBE0-D3/def2-TZVPP.

^f% of all p_z(O) NLMO at Si.

^gSecond order perturbation energy of p_z(O) to π*(CC) in aromatic ring [kcal mol^–1].

^hPBE0-D3/def2-TZVPP electron densities, values in atomic units.

^iIcc-pVQZ basis set (see ESI).

^jIsolated as acetonitrile adducts.

Table 6. Computed FIA of silicon-based Lewis acids and Si(catX)2, values of energy decomposition analysis (EDA), natural bond orbital (NBO) analysis and quantum theory of atoms in molecules (QTAIM) (for details, see ESI).