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Transmission, Correlation Analysis and Substituent Electronic Effects on Mulliken Charges of Para-Substituted 1-(arylmethylene)-1H-Cyclopropa[b]Benzenes, and Para-Substituents 1-(diarylmethylene)-1H-Cyclopropa[b]Naphthalenes

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Abstract:

The effects of substituents on the Mulliken charge (QM) for C-1, C-2, C-3, C-4, and C-5 atoms of para-substituted 1-(arylmethylene)-1H-cyclopropa[b]benzenes (series 1) and para-substituents 1-(diarylmethylene)-1H-cyclopropa[b]naphthalenes (series 2), were done by using mono substituent parameter (Hammett's and 13 models), and dual substituent parameter (Taft's, Reynolds', and Swain's models). The Mulliken charges (QM) are calculated by performing density functional theory (B3LYP/3-21G), and Semi-empirical AM1 methods. Single substituent parameter (Hammett's model) gives good correlation when resonance effects, approximately, equal to the polar/inductive effect. The most sensitive centers to substituent effects are the C-1, C-2 and C-3 in the two series.

Keywords: DENSITY FUNCTIONAL THEORY; MSP AND DSP METHODS; MULLIKEN CHARGE; SEMI-EMPIRICAL AM1 METHODS; SUBSTITUENT EFFECTS

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2009.1028

Publication date: January 1, 2009

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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