Substituent Electronic Effects on the Mulliken Charges of N-(4-Substituted Benzylidene)-1-Phenylmethanamine Oxide Elucidated by DFT Calculations
Keywords:Correlation analysis, Hammetts and Tafts equations, Nitrone compounds, Pi-polarization, Mulliken charges, DFT calculation.
Calculations based on density functional methods are carried out to investigate the effects of a variety of substituents (NMe2, OMe, Me, F, H, Cl, CN, NO2) on the Mulliken charges (QM) for Ca and N atoms of N-(4-Substituted benzylidene)-1-phenylmethanamine oxide using Hammett’s MSP and Taft’s DSP equations. The MSP and DSP correlations give normal substituent effect at Ca and N atom sites. This can be attributed to extended pi-polarization, which predominates over the localized pi-polarization.
Keywords: Correlation analysis; Hammett’s and Taft’s equations; Nitrone compounds; pi-polarization; Mulliken charges; DFT calculation.
© 2010 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.
DOI: 10.3329/jsr.v2i2.3634 J. Sci. Res. 2 (2), 330-336 (2010)
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