Interaction of Refractory Dibenzothiophenes and Polymerizable Structures

Table 2

Complexation energies including zero-point correction for DBT, 4-MDBT, and 4,6-DMDBT on monomeric structures M₀–M₅ using B3LYP/6-311+G(d, p).

Monomer	Δ𝐸ZPE,DBT (kJ/mol)	Δ𝐸ZPE,4-MDBT (kJ/mol)	Δ𝐸ZPE,4,6-DMDBT (kJ/mol)^a
M0	−15.11	−13.22	−9.52
M1 (M)	−14.11	−14.54	−14.78
M2	−9.51	−10.38	−9.69
M3	−10.50	−23.14	−10.02 (−61.34)
M4	−8.72	−9.83	−9.79 (−53.41)
M5	−12.90	−13.49	−13.05 (−63.02)

aValues in parentheses represent results for geometry optimizations at the B3LYP/6-311G level of theory and complexation energies from single-point energy calculations at the MP2/6-311G level of theory.