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
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.
Document Type: Research Article
Publication date: January 1, 2009
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