Correlation analysis of the substituent electronic effects on the Mulliken charge. Resonance and field effects of substituents at para-substituted styrenyl fullerene

Mulliken charges are reported for series of para -substituted styrenyl fullerene by using dual substituent parameter (Reynolds’s model). The Mulliken charges (Q M ) are calculated by performing density functional theory (B3LYP/3-21G*). Effects of the substituents on the different carbon atoms were also studied in detail. It was found that ρ F and ρ R being negative for C-α which is indicating a reverse field and resonance effects, respectively. While normal substituent effect apparent at C-β. The results suggest that there are two types of electronic factors namely localized and extended π-polarization responsible for these effects.