Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416693 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
Mulliken charges are reported for series of para-substituted styrenyl fullerene by using dual substituent parameter (Reynolds's model). The Mulliken charges (QM) 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 ÏF and ÏR 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 Ï-polarization responsible for these effects.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Basil A. Saleh, Ali Hashem Essa, Sabih A.O. Al-Shawi, Abraham F. Jalbout,