Interaction of Refractory Dibenzothiophenes and Polymerizable Structures

Table 1

Global minimum values of the molecular electrostatic potential (𝑉_min) and local minimum values near the sulfur atoms (𝑉_𝑆). Dipole moment, 𝜇, of DBT and its alkyl derivates using B3LYP/6-311+G(d, p).

	𝑉min (kJ/mol)	𝑉𝑆 (kJ/mol)	𝜇 (D)
DBT	−60.65	−60.65	0.7993
4-MDBT	−61.96	−60.91	0.4665
4,6-DMDBT	−64.06	−61.17	0.0185