Substituent Electronic Effects on the Mulliken Charges of N-(4-Substituted Benzylidene)-1-Phenylmethanamine Oxide Elucidated by DFT Calculations

Authors

  • A. H. Essa Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq

DOI:

https://doi.org/10.3329/jsr.v2i2.3634

Keywords:

Correlation analysis, Hammett’s and Taft’s equations, Nitrone compounds, Pi-polarization, Mulliken charges, DFT calculation.

Abstract

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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Author Biography

A. H. Essa, Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq

Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq

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Published

2010-04-26

How to Cite

Essa, A. H. (2010). Substituent Electronic Effects on the Mulliken Charges of N-(4-Substituted Benzylidene)-1-Phenylmethanamine Oxide Elucidated by DFT Calculations. Journal of Scientific Research, 2(2), 330–336. https://doi.org/10.3329/jsr.v2i2.3634

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Section

Section B: Chemical and Biological Sciences