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Substituent effects on 13C chemical shifts of ketenimines: a GIAO/HF and DFT study
Abstract:GIAO/HF and DFT methods were utilized to predict the 13C chemical shifts of substituted ketenimines. GIAO HF/6–311+G(2d,p) and B3LYP/6–311+G(2d,p) methods were applied on the optimized B3LYP/6–31G(d) geometries and 13C chemical shifts of Cα and Cβ of substituted ketenimines were correlated with group electronegativities. HF and DFT calculations indicated that increasing substituent group electronegativity leads to increasing chemical shift of Cβ of substituted ketenimines, whereas the Cα values decrease. Copyright © 2003 John Wiley & Sons, Ltd.
Keywords:NMR  13C NMR  ketenimines  13C chemical shifts  GIAO  HF  DFT
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