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

作者: Basil A. Saleh , Ali Hashem Essa , Sabih A.O. Al-Shawi , Abraham F. Jalbout

DOI: 10.1016/J.THEOCHEM.2009.06.002

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

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