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Substituent effects on 13C chemical shifts of ketenimines: a GIAO/HF and DFT study

✍ Scribed by Daryoush Tahmassebi

Publisher: John Wiley and Sons
Year: 2003
Tongue: English
Weight: 153 KB
Volume: 41
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1171

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✦ Synopsis

Abstract

GIAO/HF and DFT methods were utilized to predict the ^13^C 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 ^13^C chemical shifts of C~α~ and C~β~ of substituted ketenimines were correlated with group electronegativities. HF and DFT calculations indicated that increasing substituent group electronegativity leads to increasing chemical shift of C~β~ of substituted ketenimines, whereas the C~α~ values decrease. Copyright © 2003 John Wiley & Sons, Ltd.

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